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BibTeX records: Alexander Tropsha
@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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