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Publication search results
found 80 matches
- 2019
- Chad H. G. Allen, Lewis H. Mervin, Samar Y. Mahmoud, Andreas Bender:
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity. J. Cheminformatics 11(1): 36:1-36:19 (2019) - Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist:
Exploring the GDB-13 chemical space using deep generative models. J. Cheminformatics 11(1): 20:1-20:14 (2019) - Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist:
Randomized SMILES strings improve the quality of molecular generative models. J. Cheminformatics 11(1): 71:1-71:13 (2019) - Jeremy R. Ash, Mélaine A. Kuenemann, Daniel M. Rotroff, Alison A. Motsinger-Reif, Denis Fourches:
Cheminformatics approach to exploring and modeling trait-associated metabolite profiles. J. Cheminformatics 11(1): 43:1-43:15 (2019) - Christoph Alexander Bauer, Gisbert Schneider, Andreas H. Göller:
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. J. Cheminformatics 11(1): 59:1-59:16 (2019) - Eric W. Bell, Yang Zhang:
DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism. J. Cheminformatics 11(1): 40:1-40:9 (2019) - Francois Berenger, Kam Y. J. Zhang, Yoshihiro Yamanishi:
Chemoinformatics and structural bioinformatics in OCaml. J. Cheminformatics 11(1): 10:1-10:13 (2019) - Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach:
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery. J. Cheminformatics 11(1): 4:1-4:16 (2019) - Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach:
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery". J. Cheminformatics 11(1): 64:1-64:3 (2019) - Lindsey Burggraaff, Paul Oranje, Robin Gouka, Pieter van der Pijl, Marian Geldof, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen:
Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling. J. Cheminformatics 11(1): 15:1-15:10 (2019) - Lucian Chan, Geoffrey R. Hutchison, Garrett M. Morris:
Bayesian optimization for conformer generation. J. Cheminformatics 11(1): 32:1-32:11 (2019) - Pin Chen, Yaobin Ke, Yutong Lu, Yunfei Du, Jiahui Li, Hui Yan, Huiying Zhao, Yaoqi Zhou, Yuedong Yang:
DLIGAND2: an improved knowledge-based energy function for protein-ligand interactions using the distance-scaled, finite, ideal-gas reference state. J. Cheminformatics 11(1): 52:1-52:11 (2019) - Robert D. Clark:
A path to next-generation reproducibility in cheminformatics. J. Cheminformatics 11(1): 62:1-62:3 (2019) - Alex M. Clark, Leah McEwen, Peter Gedeck, Barry A. Bunin:
Capturing mixture composition: an open machine-readable format for representing mixed substances. J. Cheminformatics 11(1): 33:1-33:17 (2019) - Isidro Cortes-Ciriano, Andreas Bender:
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images. J. Cheminformatics 11(1): 41:1-41:16 (2019) - Andrew Dalke:
The chemfp project. J. Cheminformatics 11(1): 76 (2019) - Yannick Djoumbou Feunang, Jarlei Fiamoncini, Alberto Gil-de-la-Fuente, Russell Greiner, Claudine Manach, David S. Wishart:
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J. Cheminformatics 11(1): 2:1-2:25 (2019) - Sebastian Fritsch, Stefan Neumann, Jonas Schaub, Christoph Steinbeck, Achim Zielesny:
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK). J. Cheminformatics 11(1): 37:1-37:8 (2019) - Lenz Furrer, Anna Jancso, Nicola Colic, Fabio Rinaldi:
OGER++: hybrid multi-type entity recognition. J. Cheminformatics 11(1): 7:1-7:10 (2019) - Domenico Gadaleta, Anna Lombardo, Cosimo Toma, Emilio Benfenati:
Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications. J. Cheminformatics 11(1): 31:1 (2019) - Domenico Gadaleta, Kristijan Vukovic, Cosimo Toma, Giovanna J. Lavado, Agnes L. Karmaus, Kamel Mansouri, Nicole C. Kleinstreuer, Emilio Benfenati, Alessandra Roncaglioni:
SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data. J. Cheminformatics 11(1): 58:1-58:16 (2019) - Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit Da Mota:
Dataset's chemical diversity limits the generalizability of machine learning predictions. J. Cheminformatics 11(1): 69:1-69:15 (2019) - Rajarshi Guha:
Implementing cheminformatics. J. Cheminformatics 11(1): 12:1-12:2 (2019) - Thierry Hanser, Fabian P. Steinmetz, Jeffrey Plante, Friedrich Rippmann, Mireille Krier:
Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting. J. Cheminformatics 11(1): 9:1-9:13 (2019) - Robin Haunschild, Andreas Barth, Bernie French:
A comprehensive analysis of the history of DFT based on the bibliometric method RPYS. J. Cheminformatics 11(1): 72:1-72:15 (2019) - Wahed Hemati, Alexander Mehler:
LSTMVoter: chemical named entity recognition using a conglomerate of sequence labeling tools. J. Cheminformatics 11(1): 3:1-3:7 (2019) - Wahed Hemati, Alexander Mehler:
CRFVoter: gene and protein related object recognition using a conglomerate of CRF-based tools. J. Cheminformatics 11(1): 21:1-21:11 (2019) - Stefan Höck, Rainer Riedl:
CyBy2: a strongly typed, purely functional framework for chemical data management. J. Cheminformatics 11(1): 80 (2019) - Célien Jacquemard, Malgorzata N. Drwal, Jérémy Desaphy, Esther Kellenberger:
Binding mode information improves fragment docking. J. Cheminformatics 11(1): 24:1-24:15 (2019) - Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán:
QligFEP: an automated workflow for small molecule free energy calculations in Q. J. Cheminformatics 11(1): 26:1-26:16 (2019)
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