BibTeX records: Alexander Tropsha

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@inproceedings{DBLP:conf/aaai/KirchoffMTG24,
  author       = {Kathryn E. Kirchoff and
                  Travis Maxfield and
                  Alexander Tropsha and
                  Shawn M. Gomez},
  editor       = {Michael J. Wooldridge and
                  Jennifer G. Dy and
                  Sriraam Natarajan},
  title        = {{SALSA:} Semantically-Aware Latent Space Autoencoder},
  booktitle    = {Thirty-Eighth {AAAI} Conference on Artificial Intelligence, {AAAI}
                  2024, Thirty-Sixth Conference on Innovative Applications of Artificial
                  Intelligence, {IAAI} 2024, Fourteenth Symposium on Educational Advances
                  in Artificial Intelligence, {EAAI} 2014, February 20-27, 2024, Vancouver,
                  Canada},
  pages        = {13211--13219},
  publisher    = {{AAAI} Press},
  year         = {2024},
  url          = {https://doi.org/10.1609/aaai.v38i12.29221},
  doi          = {10.1609/AAAI.V38I12.29221},
  timestamp    = {Wed, 27 Mar 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/aaai/KirchoffMTG24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/ecir/KirchoffWHMPGT24,
  author       = {Kathryn E. Kirchoff and
                  James Wellnitz and
                  Joshua E. Hochuli and
                  Travis Maxfield and
                  Konstantin I. Popov and
                  Shawn M. Gomez and
                  Alexander Tropsha},
  editor       = {Nazli Goharian and
                  Nicola Tonellotto and
                  Yulan He and
                  Aldo Lipani and
                  Graham McDonald and
                  Craig Macdonald and
                  Iadh Ounis},
  title        = {Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical
                  Similarity Search},
  booktitle    = {Advances in Information Retrieval - 46th European Conference on Information
                  Retrieval, {ECIR} 2024, Glasgow, UK, March 24-28, 2024, Proceedings,
                  Part {II}},
  series       = {Lecture Notes in Computer Science},
  volume       = {14609},
  pages        = {34--49},
  publisher    = {Springer},
  year         = {2024},
  url          = {https://doi.org/10.1007/978-3-031-56060-6\_3},
  doi          = {10.1007/978-3-031-56060-6\_3},
  timestamp    = {Mon, 25 Mar 2024 20:43:52 +0100},
  biburl       = {https://dblp.org/rec/conf/ecir/KirchoffWHMPGT24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-2402-07970,
  author       = {Kathryn E. Kirchoff and
                  James Wellnitz and
                  Joshua E. Hochuli and
                  Travis Maxfield and
                  Konstantin I. Popov and
                  Shawn M. Gomez and
                  Alexander Tropsha},
  title        = {Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical
                  Similarity Search},
  journal      = {CoRR},
  volume       = {abs/2402.07970},
  year         = {2024},
  url          = {https://doi.org/10.48550/arXiv.2402.07970},
  doi          = {10.48550/ARXIV.2402.07970},
  eprinttype    = {arXiv},
  eprint       = {2402.07970},
  timestamp    = {Mon, 19 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/corr/abs-2402-07970.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GonzalezPonceAHKMMRTVZ23,
  author       = {Karla Gonzalez{-}Ponce and
                  Carolina Horta Andrade and
                  Fiona Hunter and
                  Johannes Kirchmair and
                  Karina Mart{\'{\i}}nez{-}Mayorga and
                  Jos{\'{e}} L. Medina{-}Franco and
                  Matthias Rarey and
                  Alexander Tropsha and
                  Alexandre Varnek and
                  Barbara Zdrazil},
  title        = {School of cheminformatics in Latin America},
  journal      = {J. Cheminformatics},
  volume       = {15},
  number       = {1},
  pages        = {82},
  year         = {2023},
  url          = {https://doi.org/10.1186/s13321-023-00758-0},
  doi          = {10.1186/S13321-023-00758-0},
  timestamp    = {Sun, 12 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GonzalezPonceAHKMMRTVZ23.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/bigdataconf/SchatzTC23,
  author       = {Kara Schatz and
                  Alexander Tropsha and
                  Rada Chirkova},
  editor       = {Jingrui He and
                  Themis Palpanas and
                  Xiaohua Hu and
                  Alfredo Cuzzocrea and
                  Dejing Dou and
                  Dominik Slezak and
                  Wei Wang and
                  Aleksandra Gruca and
                  Jerry Chun{-}Wei Lin and
                  Rakesh Agrawal},
  title        = {{GAME:} Improving Efficiency and Effectiveness of Knowledge-Graph
                  Rule Mining via Data Reduction},
  booktitle    = {{IEEE} International Conference on Big Data, BigData 2023, Sorrento,
                  Italy, December 15-18, 2023},
  pages        = {4248--4257},
  publisher    = {{IEEE}},
  year         = {2023},
  url          = {https://doi.org/10.1109/BigData59044.2023.10386384},
  doi          = {10.1109/BIGDATA59044.2023.10386384},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/bigdataconf/SchatzTC23.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-2310-02744,
  author       = {Kathryn E. Kirchoff and
                  Travis Maxfield and
                  Alexander Tropsha and
                  Shawn M. Gomez},
  title        = {{SALSA:} Semantically-Aware Latent Space Autoencoder},
  journal      = {CoRR},
  volume       = {abs/2310.02744},
  year         = {2023},
  url          = {https://doi.org/10.48550/arXiv.2310.02744},
  doi          = {10.48550/ARXIV.2310.02744},
  eprinttype    = {arXiv},
  eprint       = {2310.02744},
  timestamp    = {Thu, 19 Oct 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/corr/abs-2310-02744.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/natmi/PandeyFGITSC22,
  author       = {Mohit Pandey and
                  Michael Fern{\'{a}}ndez and
                  Francesco Gentile and
                  Olexandr Isayev and
                  Alexander Tropsha and
                  Abraham C. Stern and
                  Artem Cherkasov},
  title        = {The transformational role of {GPU} computing and deep learning in
                  drug discovery},
  journal      = {Nat. Mach. Intell.},
  volume       = {4},
  number       = {3},
  pages        = {211--221},
  year         = {2022},
  url          = {https://doi.org/10.1038/s42256-022-00463-x},
  doi          = {10.1038/S42256-022-00463-X},
  timestamp    = {Sat, 10 Sep 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/natmi/PandeyFGITSC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/amia/PillaiMTSAW22,
  author       = {Malvika Pillai and
                  Javed Mostafa and
                  Alexander Tropsha and
                  Amanda Seyerle and
                  Jamie Arguello and
                  Di Wu},
  title        = {Using natural language processing to predict oral cancer risk with
                  dental pathology notes{\(\lnot\)}{\(\lnot\)}},
  booktitle    = {{AMIA} 2022, American Medical Informatics Association Annual Symposium,
                  Washington, DC, USA, November 5-9, 2022},
  publisher    = {{AMIA}},
  year         = {2022},
  url          = {https://knowledge.amia.org/76677-amia-1.4637602/f007-1.4641746/f007-1.4641747/221-1.4641907/1118-1.4641904},
  timestamp    = {Wed, 08 Feb 2023 15:42:21 +0100},
  biburl       = {https://dblp.org/rec/conf/amia/PillaiMTSAW22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/bigdataconf/SchatzKTC22,
  author       = {Kara Schatz and
                  Daniel Korn and
                  Alexander Tropsha and
                  Rada Chirkova},
  editor       = {Shusaku Tsumoto and
                  Yukio Ohsawa and
                  Lei Chen and
                  Dirk Van den Poel and
                  Xiaohua Hu and
                  Yoichi Motomura and
                  Takuya Takagi and
                  Lingfei Wu and
                  Ying Xie and
                  Akihiro Abe and
                  Vijay Raghavan},
  title        = {Workflow for Domain- and Task-Sensitive Curation of Knowledge Graphs,
                  with Use Case of {DRKG}},
  booktitle    = {{IEEE} International Conference on Big Data, Big Data 2022, Osaka,
                  Japan, December 17-20, 2022},
  pages        = {3692--3701},
  publisher    = {{IEEE}},
  year         = {2022},
  url          = {https://doi.org/10.1109/BigData55660.2022.10020536},
  doi          = {10.1109/BIGDATA55660.2022.10020536},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/bigdataconf/SchatzKTC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/sigmod/HouKMWTC22,
  author       = {Pei{-}Yu Hou and
                  Daniel Robert Korn and
                  Cleber C. Melo{-}Filho and
                  David R. Wright and
                  Alexander Tropsha and
                  Rada Chirkova},
  editor       = {Zachary G. Ives and
                  Angela Bonifati and
                  Amr El Abbadi},
  title        = {Compact Walks: Taming Knowledge-Graph Embeddings with Domain- and
                  Task-Specific Pathways},
  booktitle    = {{SIGMOD} '22: International Conference on Management of Data, Philadelphia,
                  PA, USA, June 12 - 17, 2022},
  pages        = {458--469},
  publisher    = {{ACM}},
  year         = {2022},
  url          = {https://doi.org/10.1145/3514221.3517903},
  doi          = {10.1145/3514221.3517903},
  timestamp    = {Thu, 16 Mar 2023 09:51:25 +0100},
  biburl       = {https://dblp.org/rec/conf/sigmod/HouKMWTC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/KornBLKWOVMCBT21,
  author       = {Daniel Robert Korn and
                  Tesia M. Bobrowski and
                  Michael Li and
                  Yaphet Kebede and
                  Patrick Wang and
                  Phillips Owen and
                  Gaurav Vaidya and
                  Eugene N. Muratov and
                  Rada Chirkova and
                  Chris Bizon and
                  Alexander Tropsha},
  title        = {{COVID-KOP:} integrating emerging {COVID-19} data with the {ROBOKOP}
                  database},
  journal      = {Bioinform.},
  volume       = {37},
  number       = {4},
  pages        = {586--587},
  year         = {2021},
  url          = {https://doi.org/10.1093/bioinformatics/btaa718},
  doi          = {10.1093/BIOINFORMATICS/BTAA718},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/KornBLKWOVMCBT21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jbi/MoonJDAZCT21,
  author       = {Changsung Moon and
                  Chunming Jin and
                  Xialan Dong and
                  Saad Mohammad Abrar and
                  Weifan Zheng and
                  Rada Y. Chirkova and
                  Alexander Tropsha},
  title        = {Learning Drug-Disease-Target Embedding {(DDTE)} from knowledge graphs
                  to inform drug repurposing hypotheses},
  journal      = {J. Biomed. Informatics},
  volume       = {119},
  pages        = {103838},
  year         = {2021},
  url          = {https://doi.org/10.1016/j.jbi.2021.103838},
  doi          = {10.1016/J.JBI.2021.103838},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jbi/MoonJDAZCT21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorshunovaGTI21,
  author       = {Maria Korshunova and
                  Boris Ginsburg and
                  Alexander Tropsha and
                  Olexandr Isayev},
  title        = {OpenChem: {A} Deep Learning Toolkit for Computational Chemistry and
                  Drug Design},
  journal      = {J. Chem. Inf. Model.},
  volume       = {61},
  number       = {1},
  pages        = {7--13},
  year         = {2021},
  url          = {https://doi.org/10.1021/acs.jcim.0c00971},
  doi          = {10.1021/ACS.JCIM.0C00971},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/KorshunovaGTI21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JainSAMKTNSZ21,
  author       = {Sankalp Jain and
                  Vishal B. Siramshetty and
                  Vinicius M. Alves and
                  Eugene N. Muratov and
                  Nicole C. Kleinstreuer and
                  Alexander Tropsha and
                  Marc C. Nicklaus and
                  Anton Simeonov and
                  Alexey V. Zakharov},
  title        = {Large-Scale Modeling of Multispecies Acute Toxicity End Points Using
                  Consensus of Multitask Deep Learning Methods},
  journal      = {J. Chem. Inf. Model.},
  volume       = {61},
  number       = {2},
  pages        = {653--663},
  year         = {2021},
  url          = {https://doi.org/10.1021/acs.jcim.0c01164},
  doi          = {10.1021/ACS.JCIM.0C01164},
  timestamp    = {Tue, 23 Mar 2021 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/JainSAMKTNSZ21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BobrowskiKMT21,
  author       = {Tesia M. Bobrowski and
                  Daniel Robert Korn and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {{ZINC} Express: {A} Virtual Assistant for Purchasing Compounds Annotated
                  in the {ZINC} Database},
  journal      = {J. Chem. Inf. Model.},
  volume       = {61},
  number       = {3},
  pages        = {1033--1036},
  year         = {2021},
  url          = {https://doi.org/10.1021/acs.jcim.0c01419},
  doi          = {10.1021/ACS.JCIM.0C01419},
  timestamp    = {Wed, 07 Apr 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/BobrowskiKMT21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KornPBASBBCCMT21,
  author       = {Daniel Robert Korn and
                  Vera Pervitsky and
                  Tesia M. Bobrowski and
                  Vinicius M. Alves and
                  Charles Schmitt and
                  Chris Bizon and
                  Nancy Baker and
                  Rada Chirkova and
                  Artem Cherkasov and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {{COVID-19} Knowledge Extractor {(COKE):} {A} Curated Repository of
                  Drug-Target Associations Extracted from the {CORD-19} Corpus of Scientific
                  Publications on {COVID-19}},
  journal      = {J. Chem. Inf. Model.},
  volume       = {61},
  number       = {12},
  pages        = {5734--5741},
  year         = {2021},
  url          = {https://doi.org/10.1021/acs.jcim.1c01285},
  doi          = {10.1021/ACS.JCIM.1C01285},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/KornPBASBBCCMT21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/bigdataconf/SchatzMTC21,
  author       = {Kara Schatz and
                  Cleber C. Melo{-}Filho and
                  Alexander Tropsha and
                  Rada Chirkova},
  editor       = {Yixin Chen and
                  Heiko Ludwig and
                  Yicheng Tu and
                  Usama M. Fayyad and
                  Xingquan Zhu and
                  Xiaohua Hu and
                  Suren Byna and
                  Xiong Liu and
                  Jianping Zhang and
                  Shirui Pan and
                  Vagelis Papalexakis and
                  Jianwu Wang and
                  Alfredo Cuzzocrea and
                  Carlos Ordonez},
  title        = {Explaining Drug-Discovery Hypotheses Using Knowledge-Graph Patterns},
  booktitle    = {2021 {IEEE} International Conference on Big Data (Big Data), Orlando,
                  FL, USA, December 15-18, 2021},
  pages        = {3709--3716},
  publisher    = {{IEEE}},
  year         = {2021},
  url          = {https://doi.org/10.1109/BigData52589.2021.9672006},
  doi          = {10.1109/BIGDATA52589.2021.9672006},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/bigdataconf/SchatzMTC21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jbi/CoxDRCZTS20,
  author       = {Steven Cox and
                  Xialan Dong and
                  Ruhi Rai and
                  Laura Christopherson and
                  Weifan Zheng and
                  Alexander Tropsha and
                  Charles Schmitt},
  title        = {A semantic similarity based methodology for predicting protein-protein
                  interactions: Evaluation with P53-interacting kinases},
  journal      = {J. Biomed. Informatics},
  volume       = {111},
  pages        = {103579},
  year         = {2020},
  url          = {https://doi.org/10.1016/j.jbi.2020.103579},
  doi          = {10.1016/J.JBI.2020.103579},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jbi/CoxDRCZTS20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoT20,
  author       = {Igor V. Tetko and
                  Alexander Tropsha},
  title        = {Joint Virtual Special Issue on Computational Toxicology},
  journal      = {J. Chem. Inf. Model.},
  volume       = {60},
  number       = {3},
  pages        = {1069--1071},
  year         = {2020},
  url          = {https://doi.org/10.1021/acs.jcim.0c00140},
  doi          = {10.1021/ACS.JCIM.0C00140},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/TetkoT20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlvesCBKHBYRSMZ20,
  author       = {Vinicius M. Alves and
                  Stephen J. Capuzzi and
                  Rodolpho C. Braga and
                  Daniel Robert Korn and
                  Joshua E. Hochuli and
                  Kyle H. Bowler and
                  Adam Yasgar and
                  Ganesha Rai and
                  Anton Simeonov and
                  Eugene N. Muratov and
                  Alexey V. Zakharov and
                  Alexander Tropsha},
  title        = {{SCAM} Detective: Accurate Predictor of Small, Colloidally Aggregating
                  Molecules},
  journal      = {J. Chem. Inf. Model.},
  volume       = {60},
  number       = {8},
  pages        = {4056--4063},
  year         = {2020},
  url          = {https://doi.org/10.1021/acs.jcim.0c00415},
  doi          = {10.1021/ACS.JCIM.0C00415},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/AlvesCBKHBYRSMZ20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MerzACRSTWW20,
  author       = {Kenneth M. Merz Jr. and
                  Rommie E. Amaro and
                  Zoe Cournia and
                  Matthias Rarey and
                  Thereza A. Soares and
                  Alexander Tropsha and
                  Habibah A. Wahab and
                  Renxiao Wang},
  title        = {Editorial: Method and Data Sharing and Reproducibility of Scientific
                  Results},
  journal      = {J. Chem. Inf. Model.},
  volume       = {60},
  number       = {12},
  pages        = {5868--5869},
  year         = {2020},
  url          = {https://doi.org/10.1021/acs.jcim.0c01389},
  doi          = {10.1021/ACS.JCIM.0C01389},
  timestamp    = {Wed, 01 Sep 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/MerzACRSTWW20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/amia/FechoBMSSX0M0T20,
  author       = {Karamarie Fecho and
                  Chris Bizon and
                  Frederick W. Miller and
                  Shepherd Schurman and
                  Charles Schmitt and
                  William Xue and
                  Patrick Wang and
                  Kenneth D. Morton and
                  Steven Cox and
                  Alexander Tropsha},
  title        = {Use of the Open {ROBOKOP} Knowledge Graph-Based Application to Provide
                  Mechanistic Explanations for Observed Associations between Environmental
                  Exposures and Immune-Mediated Diseases},
  booktitle    = {{AMIA} 2020, American Medical Informatics Association Annual Symposium,
                  Virtual Event, USA, November 14-18, 2020},
  publisher    = {{AMIA}},
  year         = {2020},
  url          = {https://knowledge.amia.org/72332-amia-1.4602255/t005-1.4604904/t005-1.4604905/3415599-1.4605620/3416787-1.4605617},
  timestamp    = {Wed, 04 Aug 2021 11:13:03 +0200},
  biburl       = {https://dblp.org/rec/conf/amia/FechoBMSSX0M0T20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-2011-07959,
  author       = {Rahul Yedida and
                  Saad Mohammad Abrar and
                  Cleber C. Melo{-}Filho and
                  Eugene N. Muratov and
                  Rada Chirkova and
                  Alexander Tropsha},
  title        = {Text Mining to Identify and Extract Novel Disease Treatments From
                  Unstructured Datasets},
  journal      = {CoRR},
  volume       = {abs/2011.07959},
  year         = {2020},
  url          = {https://arxiv.org/abs/2011.07959},
  eprinttype    = {arXiv},
  eprint       = {2011.07959},
  timestamp    = {Wed, 18 Nov 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/corr/abs-2011-07959.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/FaragBSIBT19,
  author       = {Sherif Farag and
                  Rachel M. Bleich and
                  Elizabeth A. Shank and
                  Olexandr Isayev and
                  Albert A Bowers and
                  Alexander Tropsha},
  title        = {Inter-Modular Linkers play a crucial role in governing the biosynthesis
                  of non-ribosomal peptides},
  journal      = {Bioinform.},
  volume       = {35},
  number       = {19},
  pages        = {3584--3591},
  year         = {2019},
  url          = {https://doi.org/10.1093/bioinformatics/btz127},
  doi          = {10.1093/BIOINFORMATICS/BTZ127},
  timestamp    = {Tue, 09 Mar 2021 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/FaragBSIBT19.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/MortonWBCBKFT19,
  author       = {Kenneth Morton and
                  Patrick Wang and
                  Chris Bizon and
                  Steven Cox and
                  James P. Balhoff and
                  Yaphet Kebede and
                  Karamarie Fecho and
                  Alexander Tropsha},
  title        = {{ROBOKOP:} an abstraction layer and user interface for knowledge graphs
                  to support question answering},
  journal      = {Bioinform.},
  volume       = {35},
  number       = {24},
  pages        = {5382--5384},
  year         = {2019},
  url          = {https://doi.org/10.1093/bioinformatics/btz604},
  doi          = {10.1093/BIOINFORMATICS/BTZ604},
  timestamp    = {Mon, 26 Sep 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/MortonWBCBKFT19.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jamia/FechoPXCCSPBKTA19,
  author       = {Karamarie Fecho and
                  Emily R. Pfaff and
                  Hao Xu and
                  James Champion and
                  Steve Cox and
                  Lisa Stillwell and
                  David B. Peden and
                  Chris Bizon and
                  Ashok Kumar Krishnamurthy and
                  Alexander Tropsha and
                  Stanley C. Ahalt},
  title        = {A novel approach for exposing and sharing clinical data: the Translator
                  Integrated Clinical and Environmental Exposures Service},
  journal      = {J. Am. Medical Informatics Assoc.},
  volume       = {26},
  number       = {10},
  pages        = {1064--1073},
  year         = {2019},
  url          = {https://doi.org/10.1093/jamia/ocz042},
  doi          = {10.1093/JAMIA/OCZ042},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jamia/FechoPXCCSPBKTA19.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FernandezBWIPFT19,
  author       = {Michael Fern{\'{a}}ndez and
                  Fuqiang Ban and
                  Godwin Woo and
                  Olexandr Isayev and
                  Carl Perez and
                  Valery Fokin and
                  Alexander Tropsha and
                  Artem Cherkasov},
  title        = {Quantitative Structure-Price Relationship (QS{\textdollar}R) Modeling
                  and the Development of Economically Feasible Drug Discovery Projects},
  journal      = {J. Chem. Inf. Model.},
  volume       = {59},
  number       = {4},
  pages        = {1306--1313},
  year         = {2019},
  url          = {https://doi.org/10.1021/acs.jcim.8b00747},
  doi          = {10.1021/ACS.JCIM.8B00747},
  timestamp    = {Fri, 11 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/FernandezBWIPFT19.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BizonCBKWMFT19,
  author       = {Chris Bizon and
                  Steven Cox and
                  James P. Balhoff and
                  Yaphet Kebede and
                  Patrick Wang and
                  Kenneth Morton and
                  Karamarie Fecho and
                  Alexander Tropsha},
  title        = {{ROBOKOP} {KG} and {KGB:} Integrated Knowledge Graphs from Federated
                  Sources},
  journal      = {J. Chem. Inf. Model.},
  volume       = {59},
  number       = {12},
  pages        = {4968--4973},
  year         = {2019},
  url          = {https://doi.org/10.1021/acs.jcim.9b00683},
  doi          = {10.1021/ACS.JCIM.9B00683},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/BizonCBKWMFT19.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AgrafiotisHJRST18,
  author       = {Dimitris K. Agrafiotis and
                  M. Katharine Holloway and
                  Scott A. Johnson and
                  Charles H. Reynolds and
                  Terry R. Stouch and
                  Alexander Tropsha and
                  Chris L. Waller},
  title        = {Chemistry, information and Frank: a tribute to Frank Brown},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {32},
  number       = {7},
  pages        = {723--729},
  year         = {2018},
  url          = {https://doi.org/10.1007/s10822-018-0135-9},
  doi          = {10.1007/S10822-018-0135-9},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/AgrafiotisHJRST18.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapuzziTLBLOMPT18,
  author       = {Stephen J. Capuzzi and
                  Thomas E. Thornton and
                  Kammy Liu and
                  Nancy Baker and
                  Wai In Lam and
                  Colin P. O'banion and
                  Eugene N. Muratov and
                  Diane Pozefsky and
                  Alexander Tropsha},
  title        = {Chemotext: {A} Publicly Available Web Server for Mining Drug-Target-Disease
                  Relationships in PubMed},
  journal      = {J. Chem. Inf. Model.},
  volume       = {58},
  number       = {2},
  pages        = {212--218},
  year         = {2018},
  url          = {https://doi.org/10.1021/acs.jcim.7b00589},
  doi          = {10.1021/ACS.JCIM.7B00589},
  timestamp    = {Thu, 25 May 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/CapuzziTLBLOMPT18.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlvesGCLLKPAMT18,
  author       = {Vinicius M. Alves and
                  Alexander Golbraikh and
                  Stephen J. Capuzzi and
                  Kammy Liu and
                  Wai In Lam and
                  Daniel Robert Korn and
                  Diane Pozefsky and
                  Carolina Horta Andrade and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {Multi-Descriptor Read Across (MuDRA): {A} Simple and Transparent Approach
                  for Developing Accurate Quantitative Structure-Activity Relationship
                  Models},
  journal      = {J. Chem. Inf. Model.},
  volume       = {58},
  number       = {6},
  pages        = {1214--1223},
  year         = {2018},
  url          = {https://doi.org/10.1021/acs.jcim.8b00124},
  doi          = {10.1021/ACS.JCIM.8B00124},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/AlvesGCLLKPAMT18.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenderowitzT18,
  author       = {Hanoch Senderowitz and
                  Alexander Tropsha},
  title        = {Materials Informatics},
  journal      = {J. Chem. Inf. Model.},
  volume       = {58},
  number       = {7},
  pages        = {1313--1314},
  year         = {2018},
  url          = {https://doi.org/10.1021/acs.jcim.8b00016},
  doi          = {10.1021/ACS.JCIM.8B00016},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/SenderowitzT18.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LowAFSAMRT18,
  author       = {Yen S. Low and
                  Vinicius M. Alves and
                  Denis Fourches and
                  Alexander Sedykh and
                  Carolina Horta Andrade and
                  Eugene N. Muratov and
                  Ivan Rusyn and
                  Alexander Tropsha},
  title        = {Chemistry-Wide Association Studies {(CWAS):} {A} Novel Framework for
                  Identifying and Interpreting Structure-Activity Relationships},
  journal      = {J. Chem. Inf. Model.},
  volume       = {58},
  number       = {11},
  pages        = {2203--2213},
  year         = {2018},
  url          = {https://doi.org/10.1021/acs.jcim.8b00450},
  doi          = {10.1021/ACS.JCIM.8B00450},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/LowAFSAMRT18.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenderowitzT18a,
  author       = {Hanoch Senderowitz and
                  Alexander Tropsha},
  title        = {Materials Informatics},
  journal      = {J. Chem. Inf. Model.},
  volume       = {58},
  number       = {12},
  pages        = {2377--2379},
  year         = {2018},
  url          = {https://doi.org/10.1021/acs.jcim.8b00927},
  doi          = {10.1021/ACS.JCIM.8B00927},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/SenderowitzT18a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapuzziKLTMPT17,
  author       = {Stephen J. Capuzzi and
                  Ian Sang{-}June Kim and
                  Wai In Lam and
                  Thomas E. Thornton and
                  Eugene N. Muratov and
                  Diane Pozefsky and
                  Alexander Tropsha},
  title        = {Chembench: {A} Publicly Accessible, Integrated Cheminformatics Portal},
  journal      = {J. Chem. Inf. Model.},
  volume       = {57},
  number       = {2},
  pages        = {105--108},
  year         = {2017},
  url          = {https://doi.org/10.1021/acs.jcim.6b00462},
  doi          = {10.1021/ACS.JCIM.6B00462},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/CapuzziKLTMPT17.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapuzziMT17,
  author       = {Stephen J. Capuzzi and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {Phantom {PAINS:} Problems with the Utility of Alerts for Pan-Assay
                  INterference CompoundS},
  journal      = {J. Chem. Inf. Model.},
  volume       = {57},
  number       = {3},
  pages        = {417--427},
  year         = {2017},
  url          = {https://doi.org/10.1021/acs.jcim.6b00465},
  doi          = {10.1021/ACS.JCIM.6B00465},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/CapuzziMT17.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BragaAMSKTA17,
  author       = {Rodolpho C. Braga and
                  Vinicius M. Alves and
                  Eugene N. Muratov and
                  Judy Strickland and
                  Nicole C. Kleinstreuer and
                  Alexander Tropsha and
                  Carolina Horta Andrade},
  title        = {Pred-Skin: {A} Fast and Reliable Web Application to Assess Skin Sensitization
                  Effect of Chemicals},
  journal      = {J. Chem. Inf. Model.},
  volume       = {57},
  number       = {5},
  pages        = {1013--1017},
  year         = {2017},
  url          = {https://doi.org/10.1021/acs.jcim.7b00194},
  doi          = {10.1021/ACS.JCIM.7B00194},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/BragaAMSKTA17.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-1711-10907,
  author       = {Mariya Popova and
                  Olexandr Isayev and
                  Alexander Tropsha},
  title        = {Deep Reinforcement Learning for De-Novo Drug Design},
  journal      = {CoRR},
  volume       = {abs/1711.10907},
  year         = {2017},
  url          = {http://arxiv.org/abs/1711.10907},
  eprinttype    = {arXiv},
  eprint       = {1711.10907},
  timestamp    = {Mon, 13 Aug 2018 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/corr/abs-1711-10907.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jamia/LowCBFZNRET16,
  author       = {Yen S. Low and
                  Ola Caster and
                  Tomas Bergvall and
                  Denis Fourches and
                  Xiaoling Zang and
                  G. Niklas Nor{\'{e}}n and
                  Ivan Rusyn and
                  I. Ralph Edwards and
                  Alexander Tropsha},
  title        = {Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson
                  Syndrome},
  journal      = {J. Am. Medical Informatics Assoc.},
  volume       = {23},
  number       = {5},
  pages        = {968--978},
  year         = {2016},
  url          = {https://doi.org/10.1093/jamia/ocv127},
  doi          = {10.1093/JAMIA/OCV127},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jamia/LowCBFZNRET16.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolitiCPDT16,
  author       = {Regina Politi and
                  Marino Convertino and
                  Konstantin I. Popov and
                  Nikolay V. Dokholyan and
                  Alexander Tropsha},
  title        = {Docking and Scoring with Target-Specific Pose Classifier Succeeds
                  in Native-Like Pose Identification But Not Binding Affinity Prediction
                  in the {CSAR} 2014 Benchmark Exercise},
  journal      = {J. Chem. Inf. Model.},
  volume       = {56},
  number       = {6},
  pages        = {1032--1041},
  year         = {2016},
  url          = {https://doi.org/10.1021/acs.jcim.5b00751},
  doi          = {10.1021/ACS.JCIM.5B00751},
  timestamp    = {Mon, 19 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/PolitiCPDT16.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesMT16,
  author       = {Denis Fourches and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {Trust, but Verify {II:} {A} Practical Guide to Chemogenomics Data
                  Curation},
  journal      = {J. Chem. Inf. Model.},
  volume       = {56},
  number       = {7},
  pages        = {1243--1252},
  year         = {2016},
  url          = {https://doi.org/10.1021/acs.jcim.6b00129},
  doi          = {10.1021/ACS.JCIM.6B00129},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FourchesMT16.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesPT15,
  author       = {Denis Fourches and
                  Regina Politi and
                  Alexander Tropsha},
  title        = {Target-Specific Native/Decoy Pose Classifier Improves the Accuracy
                  of Ligand Ranking in the {CSAR} 2013 Benchmark},
  journal      = {J. Chem. Inf. Model.},
  volume       = {55},
  number       = {1},
  pages        = {63--71},
  year         = {2015},
  url          = {https://doi.org/10.1021/ci500519w},
  doi          = {10.1021/CI500519W},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FourchesPT15.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MerzRTW15,
  author       = {Kenneth M. Merz Jr. and
                  Matthias Rarey and
                  Alexander Tropsha and
                  Habibah A. Wahab},
  title        = {Letter from the Editors},
  journal      = {J. Chem. Inf. Model.},
  volume       = {55},
  number       = {4},
  pages        = {719--720},
  year         = {2015},
  url          = {https://doi.org/10.1021/acs.jcim.5b00180},
  doi          = {10.1021/ACS.JCIM.5B00180},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/MerzRTW15.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlexanderTW15,
  author       = {David L. J. Alexander and
                  Alexander Tropsha and
                  David A. Winkler},
  title        = {Beware of \emph{R}\({}^{\mbox{2}}\): Simple, Unambiguous Assessment
                  of the Prediction Accuracy of {QSAR} and {QSPR} Models},
  journal      = {J. Chem. Inf. Model.},
  volume       = {55},
  number       = {7},
  pages        = {1316--1322},
  year         = {2015},
  url          = {https://doi.org/10.1021/acs.jcim.5b00206},
  doi          = {10.1021/ACS.JCIM.5B00206},
  timestamp    = {Tue, 18 Jan 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/AlexanderTW15.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/FourchesSRT14,
  author       = {Denis Fourches and
                  Maria F. Sassano and
                  Bryan L. Roth and
                  Alexander Tropsha},
  title        = {{HTS} navigator: freely accessible cheminformatics software for analyzing
                  high-throughput screening data},
  journal      = {Bioinform.},
  volume       = {30},
  number       = {4},
  pages        = {588--589},
  year         = {2014},
  url          = {https://doi.org/10.1093/bioinformatics/btt718},
  doi          = {10.1093/BIOINFORMATICS/BTT718},
  timestamp    = {Mon, 02 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/FourchesSRT14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FourchesT14,
  author       = {Denis Fourches and
                  Alexander Tropsha},
  title        = {Fishing out the signal in polypharmacological high-throughput screening
                  data using novel navigator cheminformatics software},
  journal      = {J. Cheminformatics},
  volume       = {6},
  number       = {{S-1}},
  pages        = {14},
  year         = {2014},
  url          = {https://doi.org/10.1186/1758-2946-6-S1-P14},
  doi          = {10.1186/1758-2946-6-S1-P14},
  timestamp    = {Wed, 14 Nov 2018 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/FourchesT14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LowSFT14,
  author       = {Yen S. Low and
                  Alexander Sedykh and
                  Denis Fourches and
                  Alexander Tropsha},
  title        = {Chemistry-wide association studies {(CWAS)} to determine joint toxicity
                  effects of co-occurring chemical features},
  journal      = {J. Cheminformatics},
  volume       = {6},
  number       = {{S-1}},
  pages        = {15},
  year         = {2014},
  url          = {https://doi.org/10.1186/1758-2946-6-S1-P15},
  doi          = {10.1186/1758-2946-6-S1-P15},
  timestamp    = {Mon, 28 Dec 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LowSFT14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolbraikhMFT14,
  author       = {Alexander Golbraikh and
                  Eugene N. Muratov and
                  Denis Fourches and
                  Alexander Tropsha},
  title        = {Data Set Modelability by {QSAR}},
  journal      = {J. Chem. Inf. Model.},
  volume       = {54},
  number       = {1},
  pages        = {1--4},
  year         = {2014},
  url          = {https://doi.org/10.1021/ci400572x},
  doi          = {10.1021/CI400572X},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/GolbraikhMFT14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuoWRGT14,
  author       = {Man Luo and
                  Xiang Simon Wang and
                  Bryan L. Roth and
                  Alexander Golbraikh and
                  Alexander Tropsha},
  title        = {Application of Quantitative Structure-Activity Relationship Models
                  of 5-HT\({}_{\mbox{1A}}\) Receptor Binding to Virtual Screening Identifies
                  Novel and Potent 5-HT\({}_{\mbox{1A}}\) Ligands},
  journal      = {J. Chem. Inf. Model.},
  volume       = {54},
  number       = {2},
  pages        = {634--647},
  year         = {2014},
  url          = {https://doi.org/10.1021/ci400460q},
  doi          = {10.1021/CI400460Q},
  timestamp    = {Fri, 31 Mar 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/LuoWRGT14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/candc/MayLTO13,
  author       = {Elebeoba E. May and
                  Andrei Leit{\~{a}}o and
                  Alexander Tropsha and
                  Tudor I. Oprea},
  title        = {A systems chemical biology study of malate synthase and isocitrate
                  lyase inhibition in Mycobacterium tuberculosis during active and {NRP}
                  growth},
  journal      = {Comput. Biol. Chem.},
  volume       = {47},
  pages        = {167--180},
  year         = {2013},
  url          = {https://doi.org/10.1016/j.compbiolchem.2013.07.002},
  doi          = {10.1016/J.COMPBIOLCHEM.2013.07.002},
  timestamp    = {Fri, 13 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/candc/MayLTO13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangFSZGECCSHGGT13,
  author       = {Liying Zhang and
                  Denis Fourches and
                  Alexander Sedykh and
                  Hao Zhu and
                  Alexander Golbraikh and
                  Sean Ekins and
                  Julie Clark and
                  Michele C. Connelly and
                  Martina Sigal and
                  Dena Hodges and
                  Armand Guiguemde and
                  R. Kiplin Guy and
                  Alexander Tropsha},
  title        = {Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual
                  Screening},
  journal      = {J. Chem. Inf. Model.},
  volume       = {53},
  number       = {2},
  pages        = {475--492},
  year         = {2013},
  url          = {https://doi.org/10.1021/ci300421n},
  doi          = {10.1021/CI300421N},
  timestamp    = {Fri, 10 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhangFSZGECCSHGGT13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesMDDT13,
  author       = {Denis Fourches and
                  Eugene N. Muratov and
                  Feng Ding and
                  Nikolay V. Dokholyan and
                  Alexander Tropsha},
  title        = {Predicting Binding Affinity of {CSAR} Ligands Using Both Structure-Based
                  and Ligand-Based Approaches},
  journal      = {J. Chem. Inf. Model.},
  volume       = {53},
  number       = {8},
  pages        = {1915--1922},
  year         = {2013},
  url          = {https://doi.org/10.1021/ci400216q},
  doi          = {10.1021/CI400216Q},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FourchesMDDT13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/bibm/HuangHTDZX13,
  author       = {Jingshan Huang and
                  Jun Huan and
                  Alexander Tropsha and
                  Jiangbo Dang and
                  He Zhang and
                  Min Xiong},
  editor       = {Guo{-}Zheng Li and
                  Sunghoon Kim and
                  Michael Hughes and
                  Geoffrey J. McLachlan and
                  Hongye Sun and
                  Xiaohua Hu and
                  Habtom W. Ressom and
                  Baoyan Liu and
                  Michael N. Liebman},
  title        = {Semantics-driven frequent data pattern mining on electronic health
                  records for effective adverse drug event monitoring},
  booktitle    = {2013 {IEEE} International Conference on Bioinformatics and Biomedicine,
                  Shanghai, China, December 18-21, 2013},
  pages        = {608--611},
  publisher    = {{IEEE} Computer Society},
  year         = {2013},
  url          = {https://doi.org/10.1109/BIBM.2013.6732567},
  doi          = {10.1109/BIBM.2013.6732567},
  timestamp    = {Fri, 24 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/bibm/HuangHTDZX13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HsiehYWLDT12,
  author       = {Jui{-}Hua Hsieh and
                  Shuangye Yin and
                  Xiang S. Wang and
                  Shubin Liu and
                  Nikolay V. Dokholyan and
                  Alexander Tropsha},
  title        = {Cheminformatics Meets Molecular Mechanics: {A} Combined Application
                  of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit
                  Scoring Functions Improves the Accuracy of Structure-Based Virtual
                  Screening},
  journal      = {J. Chem. Inf. Model.},
  volume       = {52},
  number       = {1},
  pages        = {16--28},
  year         = {2012},
  url          = {https://doi.org/10.1021/ci2002507},
  doi          = {10.1021/CI2002507},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/HsiehYWLDT12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinHYMGZT12,
  author       = {Todd Martin and
                  Paul Harten and
                  Douglas M. Young and
                  Eugene N. Muratov and
                  Alexander Golbraikh and
                  Hao Zhu and
                  Alexander Tropsha},
  title        = {Does Rational Selection of Training and Test Sets Improve the Outcome
                  of {QSAR} Modeling?},
  journal      = {J. Chem. Inf. Model.},
  volume       = {52},
  number       = {10},
  pages        = {2570--2578},
  year         = {2012},
  url          = {https://doi.org/10.1021/ci300338w},
  doi          = {10.1021/CI300338W},
  timestamp    = {Fri, 10 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/MartinHYMGZT12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HsiehYLSDT11,
  author       = {Jui{-}Hua Hsieh and
                  Shuangye Yin and
                  Shubin Liu and
                  Alexander Sedykh and
                  Nikolay V. Dokholyan and
                  Alexander Tropsha},
  title        = {Combined Application of Cheminformatics- and Physical Force Field-Based
                  Scoring Functions Improves Binding Affinity Prediction for {CSAR}
                  Data Sets},
  journal      = {J. Chem. Inf. Model.},
  volume       = {51},
  number       = {9},
  pages        = {2027--2035},
  year         = {2011},
  url          = {https://doi.org/10.1021/ci200146e},
  doi          = {10.1021/CI200146E},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/HsiehYLSDT11.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/WalkerGPT10,
  author       = {Theo Walker and
                  Christopher M. Grulke and
                  Diane Pozefsky and
                  Alexander Tropsha},
  title        = {Chembench: a cheminformatics workbench},
  journal      = {Bioinform.},
  volume       = {26},
  number       = {23},
  pages        = {3000--3001},
  year         = {2010},
  url          = {https://doi.org/10.1093/bioinformatics/btq556},
  doi          = {10.1093/BIOINFORMATICS/BTQ556},
  timestamp    = {Mon, 02 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/WalkerGPT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesMT10,
  author       = {Denis Fourches and
                  Eugene N. Muratov and
                  Alexander Tropsha},
  title        = {Trust, But Verify: On the Importance of Chemical Structure Curation
                  in Cheminformatics and {QSAR} Modeling Research},
  journal      = {J. Chem. Inf. Model.},
  volume       = {50},
  number       = {7},
  pages        = {1189--1204},
  year         = {2010},
  url          = {https://doi.org/10.1021/ci100176x},
  doi          = {10.1021/CI100176X},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FourchesMT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SushkoNKPCLGHSMXLYOHDSTPAKMYFMTBHMMVPT10,
  author       = {Iurii Sushko and
                  Sergii Novotarskyi and
                  Robert K{\"{o}}rner and
                  Anil Kumar Pandey and
                  Artem Cherkasov and
                  Jiazhong Li and
                  Paola Gramatica and
                  Katja Hansen and
                  Timon Schroeter and
                  Klaus{-}Robert M{\"{u}}ller and
                  Lili Xi and
                  Huanxiang Liu and
                  Xiaojun Yao and
                  Tomas {\"{O}}berg and
                  Farhad Hormozdiari and
                  Phuong Dao and
                  S{\"{u}}leyman Cenk Sahinalp and
                  Roberto Todeschini and
                  Pavel G. Polishchuk and
                  Anatoly G. Artemenko and
                  Victor Kuzmin and
                  Todd Martin and
                  Douglas M. Young and
                  Denis Fourches and
                  Eugene N. Muratov and
                  Alexander Tropsha and
                  Igor I. Baskin and
                  Dragos Horvath and
                  Gilles Marcou and
                  Christophe Muller and
                  Alexandre Varnek and
                  Volodymyr V. Prokopenko and
                  Igor V. Tetko},
  title        = {Applicability Domains for Classification Problems: Benchmarking of
                  Distance to Models for Ames Mutagenicity Set},
  journal      = {J. Chem. Inf. Model.},
  volume       = {50},
  number       = {12},
  pages        = {2094--2111},
  year         = {2010},
  url          = {https://doi.org/10.1021/ci100253r},
  doi          = {10.1021/CI100253R},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/SushkoNKPCLGHSMXLYOHDSTPAKMYFMTBHMMVPT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/titb/BandyopadhyayHLPSWT10,
  author       = {Deepak Bandyopadhyay and
                  Jun Huan and
                  Jinze Liu and
                  Jan F. Prins and
                  Jack Snoeyink and
                  Wei Wang and
                  Alexander Tropsha},
  title        = {Functional neighbors: inferring relationships between nonhomologous
                  protein families using family-specific packing motifs},
  journal      = {{IEEE} Trans. Inf. Technol. Biomed.},
  volume       = {14},
  number       = {5},
  pages        = {1137--1143},
  year         = {2010},
  url          = {https://doi.org/10.1109/TITB.2010.2053550},
  doi          = {10.1109/TITB.2010.2053550},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/titb/BandyopadhyayHLPSWT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BandyopadhyayHPSWT09,
  author       = {Deepak Bandyopadhyay and
                  Jun Huan and
                  Jan F. Prins and
                  Jack Snoeyink and
                  Wei Wang and
                  Alexander Tropsha},
  title        = {Identification of family-specific residue packing motifs and their
                  use for structure-based protein function prediction: I. Method development},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {23},
  number       = {11},
  pages        = {773--784},
  year         = {2009},
  url          = {https://doi.org/10.1007/s10822-009-9273-4},
  doi          = {10.1007/S10822-009-9273-4},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/BandyopadhyayHPSWT09.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BandyopadhyayHPSWT09a,
  author       = {Deepak Bandyopadhyay and
                  Jun Huan and
                  Jan F. Prins and
                  Jack Snoeyink and
                  Wei Wang and
                  Alexander Tropsha},
  title        = {Identification of family-specific residue packing motifs and their
                  use for structure-based protein function prediction: {II.} Case studies
                  and applications},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {23},
  number       = {11},
  pages        = {785--797},
  year         = {2009},
  url          = {https://doi.org/10.1007/s10822-009-9277-0},
  doi          = {10.1007/S10822-009-9277-0},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/BandyopadhyayHPSWT09a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TangWHRBKJT09,
  author       = {Hao Tang and
                  Xiang S. Wang and
                  Xi{-}Ping Huang and
                  Bryan L. Roth and
                  Kyle V. Butler and
                  Alan P. Kozikowski and
                  Mira Jung and
                  Alexander Tropsha},
  title        = {Novel Inhibitors of Human Histone Deacetylase {(HDAC)} Identified
                  by {QSAR} Modeling of Known Inhibitors, Virtual Screening, and Experimental
                  Validation},
  journal      = {J. Chem. Inf. Model.},
  volume       = {49},
  number       = {2},
  pages        = {461--476},
  year         = {2009},
  url          = {https://doi.org/10.1021/ci800366f},
  doi          = {10.1021/CI800366F},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/TangWHRBKJT09.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@incollection{DBLP:reference/complexity/Tropsha09,
  author       = {Alexander Tropsha},
  editor       = {Robert A. Meyers},
  title        = {QSARModeling},
  booktitle    = {Encyclopedia of Complexity and Systems Science},
  pages        = {7071--7088},
  publisher    = {Springer},
  year         = {2009},
  url          = {https://doi.org/10.1007/978-0-387-30440-3\_422},
  doi          = {10.1007/978-0-387-30440-3\_422},
  timestamp    = {Wed, 12 Jul 2017 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/reference/complexity/Tropsha09.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HsiehWTGT08,
  author       = {Jui{-}Hua Hsieh and
                  Xiang S. Wang and
                  Denise G. Teotico and
                  Alexander Golbraikh and
                  Alexander Tropsha},
  title        = {Differentiation of AmpC beta-lactamase binders vs. decoys using classification
                  \emph{k} {NN} {QSAR} modeling and application of the {QSAR} classifier
                  to virtual screening},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {22},
  number       = {9},
  pages        = {593--609},
  year         = {2008},
  url          = {https://doi.org/10.1007/s10822-008-9199-2},
  doi          = {10.1007/S10822-008-9199-2},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HsiehWTGT08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarthikeyanKPBT08,
  author       = {Muthukumarasamy Karthikeyan and
                  Subramanian Krishnan and
                  Anil Kumar Pandey and
                  Andreas Bender and
                  Alexander Tropsha},
  title        = {Distributed Chemical Computing Using ChemStar: An Open Source Java
                  Remote Method Invocation Architecture Applied to Large Scale Molecular
                  Data from PubChem},
  journal      = {J. Chem. Inf. Model.},
  volume       = {48},
  number       = {4},
  pages        = {691--703},
  year         = {2008},
  url          = {https://doi.org/10.1021/ci700334f},
  doi          = {10.1021/CI700334F},
  timestamp    = {Thu, 16 Feb 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/KarthikeyanKPBT08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuTFVPGODCT08,
  author       = {Hao Zhu and
                  Alexander Tropsha and
                  Denis Fourches and
                  Alexandre Varnek and
                  Ester Papa and
                  Paola Gramatica and
                  Tomas {\"{O}}berg and
                  Phuong Dao and
                  Artem Cherkasov and
                  Igor V. Tetko},
  title        = {Combinatorial {QSAR} Modeling of Chemical Toxicants Tested against
                  Tetrahymena pyriformis},
  journal      = {J. Chem. Inf. Model.},
  volume       = {48},
  number       = {4},
  pages        = {766--784},
  year         = {2008},
  url          = {https://doi.org/10.1021/ci700443v},
  doi          = {10.1021/CI700443V},
  timestamp    = {Fri, 10 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhuTFVPGODCT08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangTGT08,
  author       = {Xiang S. Wang and
                  Hao Tang and
                  Alexander Golbraikh and
                  Alexander Tropsha},
  title        = {Combinatorial {QSAR} Modeling of Specificity and Subtype Selectivity
                  of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F},
  journal      = {J. Chem. Inf. Model.},
  volume       = {48},
  number       = {5},
  pages        = {997--1013},
  year         = {2008},
  url          = {https://doi.org/10.1021/ci700404c},
  doi          = {10.1021/CI700404C},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/WangTGT08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoSPZTPOTFV08,
  author       = {Igor V. Tetko and
                  Iurii Sushko and
                  Anil Kumar Pandey and
                  Hao Zhu and
                  Alexander Tropsha and
                  Ester Papa and
                  Tomas {\"{O}}berg and
                  Roberto Todeschini and
                  Denis Fourches and
                  Alexandre Varnek},
  title        = {Critical Assessment of {QSAR} Models of Environmental Toxicity against
                  \emph{Tetrahymena pyriformis: } Focusing on Applicability Domain and
                  Overfitting by Variable Selection},
  journal      = {J. Chem. Inf. Model.},
  volume       = {48},
  number       = {9},
  pages        = {1733--1746},
  year         = {2008},
  url          = {https://doi.org/10.1021/ci800151m},
  doi          = {10.1021/CI800151M},
  timestamp    = {Fri, 10 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/TetkoSPZTPOTFV08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/bibm/BandyopadhyayHLPSWT08,
  author       = {Deepak Bandyopadhyay and
                  Jun Huan and
                  Jinze Liu and
                  Jan F. Prins and
                  Jack Snoeyink and
                  Wei Wang and
                  Alexander Tropsha},
  editor       = {Xue{-}wen Chen and
                  Xiaohua Hu and
                  Sun Kim},
  title        = {Functional Neighbors: Inferring Relationships between Non-Homologous
                  Protein Families Using Family-Specific Packing Motifs},
  booktitle    = {2008 {IEEE} International Conference on Bioinformatics and Biomedicine,
                  {BIBM} 2008, Philadephia, Pennsylvania, USA, November 3-5, 2008},
  pages        = {199--206},
  publisher    = {{IEEE} Computer Society},
  year         = {2008},
  url          = {https://doi.org/10.1109/BIBM.2008.84},
  doi          = {10.1109/BIBM.2008.84},
  timestamp    = {Fri, 24 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/bibm/BandyopadhyayHLPSWT08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangWBZBLT07,
  author       = {Shuxing Zhang and
                  Linyi Wei and
                  Ken Bastow and
                  Weifan Zheng and
                  Arnold Brossi and
                  Kuo{-}Hsiung Lee and
                  Alexander Tropsha},
  title        = {Antitumor Agents 252. Application of validated {QSAR} models to database
                  mining: discovery of novel tylophorine derivatives as potential anticancer
                  agents},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {21},
  number       = {1-3},
  pages        = {97--112},
  year         = {2007},
  url          = {https://doi.org/10.1007/s10822-007-9102-6},
  doi          = {10.1007/S10822-007-9102-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ZhangWBZBLT07.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OloffZSBT06,
  author       = {Scott Oloff and
                  Shuxing Zhang and
                  Nagamani Sukumar and
                  Curt M. Breneman and
                  Alexander Tropsha},
  title        = {Chemometric Analysis of Ligand Receptor Complementarity: Identifying
                  Complementary Ligands Based on Receptor Information (CoLiBRI)},
  journal      = {J. Chem. Inf. Model.},
  volume       = {46},
  number       = {2},
  pages        = {844--851},
  year         = {2006},
  url          = {https://doi.org/10.1021/ci050065r},
  doi          = {10.1021/CI050065R},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/OloffZSBT06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LimaGOXT06,
  author       = {Patricia de Cerqueira Lima and
                  Alexander Golbraikh and
                  Scott Oloff and
                  Yunde Xiao and
                  Alexander Tropsha},
  title        = {Combinatorial {QSAR} Modeling of P-Glycoprotein Substrates},
  journal      = {J. Chem. Inf. Model.},
  volume       = {46},
  number       = {3},
  pages        = {1245--1254},
  year         = {2006},
  url          = {https://doi.org/10.1021/ci0504317},
  doi          = {10.1021/CI0504317},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/LimaGOXT06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangGOKT06,
  author       = {Shuxing Zhang and
                  Alexander Golbraikh and
                  Scott Oloff and
                  Harold Kohn and
                  Alexander Tropsha},
  title        = {A Novel Automated Lazy Learning {QSAR} {(ALL-QSAR)} Approach: Method
                  Development, Applications, and Virtual Screening of Chemical Databases
                  Using Validated {ALL-QSAR} Models},
  journal      = {J. Chem. Inf. Model.},
  volume       = {46},
  number       = {5},
  pages        = {1984--1995},
  year         = {2006},
  url          = {https://doi.org/10.1021/ci060132x},
  doi          = {10.1021/CI060132X},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhangGOKT06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Medina-FrancoGOCT05,
  author       = {Jos{\'{e}} L. Medina{-}Franco and
                  Alexander Golbraikh and
                  Scott Oloff and
                  Rafael Castillo and
                  Alexander Tropsha},
  title        = {Quantitative Structure-activity Relationship Analysis of Pyridinone
                  {HIV-1} Reverse Transcriptase Inhibitors using the \emph{k} Nearest
                  Neighbor Method and QSAR-based Database Mining},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {19},
  number       = {4},
  pages        = {229--242},
  year         = {2005},
  url          = {https://doi.org/10.1007/s10822-005-4789-8},
  doi          = {10.1007/S10822-005-4789-8},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/Medina-FrancoGOCT05.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcb/HuanBWSPT05,
  author       = {Jun Huan and
                  Deepak Bandyopadhyay and
                  Wei Wang and
                  Jack Snoeyink and
                  Jan F. Prins and
                  Alexander Tropsha},
  title        = {Comparing Graph Representations of Protein Structure for Mining Family-Specific
                  Residue-Based Packing Motifs},
  journal      = {J. Comput. Biol.},
  volume       = {12},
  number       = {6},
  pages        = {657--671},
  year         = {2005},
  url          = {https://doi.org/10.1089/cmb.2005.12.657},
  doi          = {10.1089/CMB.2005.12.657},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcb/HuanBWSPT05.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ItskowitzT05,
  author       = {Peter Itskowitz and
                  Alexander Tropsha},
  title        = {\emph{k} Nearest Neighbors {QSAR} Modeling as a Variational Problem:
                  Theory and Applications},
  journal      = {J. Chem. Inf. Model.},
  volume       = {45},
  number       = {3},
  pages        = {777--785},
  year         = {2005},
  url          = {https://doi.org/10.1021/ci049628\%2B},
  doi          = {10.1021/CI049628\%2B},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/ItskowitzT05.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/psb/TropshaE05,
  author       = {Alexander Tropsha and
                  Herbert Edelsbrunner},
  editor       = {Russ B. Altman and
                  Tiffany A. Jung and
                  Teri E. Klein and
                  A. Keith Dunker and
                  Lawrence Hunter},
  title        = {Session Introduction: Biogeometry: Applications of Computational Geometry
                  to Molecular Structure},
  booktitle    = {Biocomputing 2005, Proceedings of the Pacific Symposium, Hawaii, USA,
                  4-8 January 2005},
  pages        = {3--4},
  publisher    = {World Scientific},
  year         = {2005},
  url          = {http://psb.stanford.edu/psb-online/proceedings/psb05/intro-biogeometry.pdf},
  timestamp    = {Thu, 12 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/psb/TropshaE05.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KovatchevaGOXZWBT04,
  author       = {Assia Kovatcheva and
                  Alexander Golbraikh and
                  Scott Oloff and
                  Yun{-}De Xiao and
                  Weifan Zheng and
                  Peter Wolschann and
                  Gerhard Buchbauer and
                  Alexander Tropsha},
  title        = {Combinatorial {QSAR} of Ambergris Fragrance Compounds},
  journal      = {J. Chem. Inf. Model.},
  volume       = {44},
  number       = {2},
  pages        = {582--595},
  year         = {2004},
  url          = {https://doi.org/10.1021/ci034203t},
  doi          = {10.1021/CI034203T},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/KovatchevaGOXZWBT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/psb/HuanWWPST04,
  author       = {Jun Huan and
                  Wei Wang and
                  Anglina Washington and
                  Jan F. Prins and
                  Ruchir Shah and
                  Alexander Tropsha},
  editor       = {Russ B. Altman and
                  A. Keith Dunker and
                  Lawrence Hunter and
                  Tiffany A. Jung and
                  Teri E. Klein},
  title        = {Accurate Classification of Protein Structural Families Using Coherent
                  Subgraph Analysis},
  booktitle    = {Biocomputing 2004, Proceedings of the Pacific Symposium, Hawaii, USA,
                  6-10 January 2004},
  pages        = {411--422},
  publisher    = {World Scientific},
  year         = {2004},
  url          = {http://psb.stanford.edu/psb-online/proceedings/psb04/huan.pdf},
  timestamp    = {Thu, 12 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/conf/psb/HuanWWPST04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/recomb/HuanWBSPT04,
  author       = {Jun Huan and
                  Wei Wang and
                  Deepak Bandyopadhyay and
                  Jack Snoeyink and
                  Jan F. Prins and
                  Alexander Tropsha},
  editor       = {Philip E. Bourne and
                  Dan Gusfield},
  title        = {Mining protein family specific residue packing patterns from protein
                  structure graphs},
  booktitle    = {Proceedings of the Eighth Annual International Conference on Computational
                  Molecular Biology, 2004, San Diego, California, USA, March 27-31,
                  2004},
  pages        = {308--315},
  publisher    = {{ACM}},
  year         = {2004},
  url          = {https://doi.org/10.1145/974614.974655},
  doi          = {10.1145/974614.974655},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/recomb/HuanWBSPT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/KrishnamoorthyT03,
  author       = {Bala Krishnamoorthy and
                  Alexander Tropsha},
  title        = {Development of a four-body statistical pseudo-potential to discriminate
                  native from non-native protein conformations},
  journal      = {Bioinform.},
  volume       = {19},
  number       = {12},
  pages        = {1540--1548},
  year         = {2003},
  url          = {https://doi.org/10.1093/bioinformatics/btg186},
  doi          = {10.1093/BIOINFORMATICS/BTG186},
  timestamp    = {Mon, 02 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/KrishnamoorthyT03.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GolbraikhSXXLT03,
  author       = {Alexander Golbraikh and
                  Min Shen and
                  Zhiyan Xiao and
                  Yun{-}De Xiao and
                  Kuo{-}Hsiung Lee and
                  Alexander Tropsha},
  title        = {Rational selection of training and test sets for the development of
                  validated {QSAR} models},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {17},
  number       = {2-4},
  pages        = {241--253},
  year         = {2003},
  url          = {https://doi.org/10.1023/A:1025386326946},
  doi          = {10.1023/A:1025386326946},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GolbraikhSXXLT03.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolbraikhT03,
  author       = {Alexander Golbraikh and
                  Alexander Tropsha},
  title        = {{QSAR} Modeling Using Chirality Descriptors Derived from Molecular
                  Topology},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {43},
  number       = {1},
  pages        = {144--154},
  year         = {2003},
  url          = {https://doi.org/10.1021/ci025516b},
  doi          = {10.1021/CI025516B},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/GolbraikhT03.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GolbraikhT02,
  author       = {Alexander Golbraikh and
                  Alexander Tropsha},
  title        = {Predictive {QSAR} modeling based on diversity sampling of experimental
                  datasets for the training and test set selection},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {16},
  number       = {5-6},
  pages        = {357--369},
  year         = {2002},
  url          = {https://doi.org/10.1023/A:1020869118689},
  doi          = {10.1023/A:1020869118689},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GolbraikhT02.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolbraikhBT02,
  author       = {Alexander Golbraikh and
                  Danail Bonchev and
                  Alexander Tropsha},
  title        = {Novel ZE-Isomerism Descriptors Derived from Molecular Topology and
                  Their Application to {QSAR} Analysis},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {42},
  number       = {4},
  pages        = {769--787},
  year         = {2002},
  url          = {https://doi.org/10.1021/ci0103469},
  doi          = {10.1021/CI0103469},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/GolbraikhBT02.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolbraikhBT01,
  author       = {Alexander Golbraikh and
                  Danail Bonchev and
                  Alexander Tropsha},
  title        = {Novel Chirality Descriptors Derived from Molecular Topology},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {41},
  number       = {1},
  pages        = {147--158},
  year         = {2001},
  url          = {https://doi.org/10.1021/ci000082a},
  doi          = {10.1021/CI000082A},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/GolbraikhBT01.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReynoldsTPDCEZ01,
  author       = {Charles H. Reynolds and
                  Alexander Tropsha and
                  Lori B. Pfahler and
                  Ross Druker and
                  Subhas Chakravorty and
                  G. Ethiraj and
                  Weifan Zheng},
  title        = {Diversity and Coverage of Structural Sublibraries Selected Using the
                  {SAGE} and {SCA} Algorithms},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {41},
  number       = {6},
  pages        = {1470--1477},
  year         = {2001},
  url          = {https://doi.org/10.1021/ci010041u},
  doi          = {10.1021/CI010041U},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ReynoldsTPDCEZ01.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XieTS00,
  author       = {Dexuan Xie and
                  Alexander Tropsha and
                  Tamar Schlick},
  title        = {An Efficient Projection Protocol for Chemical Databases: Singular
                  Value Decomposition Combined with Truncated-Newton Minimization},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {40},
  number       = {1},
  pages        = {167--177},
  year         = {2000},
  url          = {https://doi.org/10.1021/ci990333j},
  doi          = {10.1021/CI990333J},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/XieTS00.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengT00,
  author       = {Weifan Zheng and
                  Alexander Tropsha},
  title        = {Novel Variable Selection Quantitative Structure-Property Relationship
                  Approach Based on the k-Nearest-Neighbor Principle},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {40},
  number       = {1},
  pages        = {185--194},
  year         = {2000},
  url          = {https://doi.org/10.1021/ci980033m},
  doi          = {10.1021/CI980033M},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhengT00.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenT99,
  author       = {Xin Chen and
                  Alexander Tropsha},
  title        = {Generalized linear response method: Application to hydration free
                  energy calculations},
  journal      = {J. Comput. Chem.},
  volume       = {20},
  number       = {8},
  pages        = {749--759},
  year         = {1999},
  url          = {https://doi.org/10.1002/(SICI)1096-987X(199906)20:8\&\#60;749::AID-JCC1\&\#62;3.0.CO;2-I},
  doi          = {10.1002/(SICI)1096-987X(199906)20:8\&\#60;749::AID-JCC1\&\#62;3.0.CO;2-I},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChenT99.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengCWT99,
  author       = {Weifan Zheng and
                  Sung Jin Cho and
                  Chris L. Waller and
                  Alexander Tropsha},
  title        = {Rational Combinatorial Library Design. 3. Simulated Annealing Guided
                  Evaluation {(SAGE)} of Molecular Diversity: {A} Novel Computational
                  Tool for Universal Library Design and Database Mining},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {39},
  number       = {4},
  pages        = {738--746},
  year         = {1999},
  url          = {https://doi.org/10.1021/ci980103p},
  doi          = {10.1021/CI980103P},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhengCWT99.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenRTY99,
  author       = {Xin Chen and
                  Andrew Rusinko III and
                  Alexander Tropsha and
                  S. Stanley Young},
  title        = {Automated Pharmacophore Identification for Large Chemical Data Sets1},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {39},
  number       = {5},
  pages        = {887--896},
  year         = {1999},
  url          = {https://doi.org/10.1021/ci990327n},
  doi          = {10.1021/CI990327N},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ChenRTY99.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengCT98,
  author       = {Weifan Zheng and
                  Sung Jin Cho and
                  Alexander Tropsha},
  title        = {Rational Combinatorial Library Design. 1. Focus-2D: {A} New Approach
                  to the Design of Targeted Combinatorial Chemical Libraries},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {38},
  number       = {2},
  pages        = {251--258},
  year         = {1998},
  url          = {https://doi.org/10.1021/ci970095x},
  doi          = {10.1021/CI970095X},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ZhengCT98.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoZT98,
  author       = {Sung Jin Cho and
                  Weifan Zheng and
                  Alexander Tropsha},
  title        = {Rational Combinatorial Library Design. 2. Rational Design of Targeted
                  Combinatorial Peptide Libraries Using Chemical Similarity Probe and
                  the Inverse {QSAR} Approaches},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {38},
  number       = {2},
  pages        = {259--268},
  year         = {1998},
  url          = {https://doi.org/10.1021/ci9700945},
  doi          = {10.1021/CI9700945},
  timestamp    = {Thu, 14 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/ChoZT98.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcb/SinghTV96,
  author       = {Raj K. Singh and
                  Alexander Tropsha and
                  Iosif I. Vaisman},
  title        = {Delaunay Tessellation of Proteins: Four Body Nearest-Neighbor Propensities
                  of Amino Acid Residues},
  journal      = {J. Comput. Biol.},
  volume       = {3},
  number       = {2},
  pages        = {213--221},
  year         = {1996},
  url          = {https://doi.org/10.1089/cmb.1996.3.213},
  doi          = {10.1089/CMB.1996.3.213},
  timestamp    = {Thu, 12 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcb/SinghTV96.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/HoffmanLSVT95,
  author       = {D. L. Hoffman and
                  S. Laiter and
                  Raj K. Singh and
                  Iosif I. Vaisman and
                  Alexander Tropsha},
  title        = {Rapid protein structure classification using one-dimensional structure
                  profiles on the bioSCAN parallel computer},
  journal      = {Comput. Appl. Biosci.},
  volume       = {11},
  number       = {6},
  pages        = {675--679},
  year         = {1995},
  url          = {https://doi.org/10.1093/bioinformatics/11.6.675},
  doi          = {10.1093/BIOINFORMATICS/11.6.675},
  timestamp    = {Tue, 01 Jun 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/HoffmanLSVT95.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenBIT94,
  author       = {Xiannong Chen and
                  Libero Bartolotti and
                  Khalid Ishaq and
                  Alexander Tropsha},
  title        = {Molecular Simulation of Alkyl Boronic Acids: Molecular Mechanics and
                  Solvation Free Energy Calculations},
  journal      = {J. Comput. Chem.},
  volume       = {15},
  number       = {3},
  pages        = {333--345},
  year         = {1994},
  url          = {https://doi.org/10.1002/jcc.540150308},
  doi          = {10.1002/JCC.540150308},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChenBIT94.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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