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Current Protocols|March 20, 2026
Best Practices in Structural Ensemble Analysis: Avoiding Pitfalls, Interpreting Results, and Automating Workflows with EnsembleFlexMelanie Schneider, José Antonio Marquez, Andrew R LeachJournal of Computer-Aided Molecular Design|February 27, 2003
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASPYogendra Patel, Valerie J Gillet, Gianpaolo Bravi, et al.Frontiers in Immunology|August 5, 2021
Influence of HLA Class II Polymorphism on Predicted Cellular Immunity Against SARS-CoV-2 at the Population and Individual LevelHannah C Copley, Loren Gragert, Andrew R Leach, et al.Nature Reviews. Drug Discovery|July 21, 2021
The PROTACtable genomeMelanie Schneider, Chris J Radoux, Andrew Hercules, et al.Journal of Chemical Information and Modeling|March 21, 2008
A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCSKirstin Moffat, Valerie J Gillet, Martin Whittle, et al.Journal of Cheminformatics|January 12, 2021
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery"Nicolas Bosc, Francis Atkinson, Eloy Félix, et al.Journal of Cheminformatics|January 12, 2019
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discoveryNicolas Bosc, Francis Atkinson, Eloy Felix, et al.Journal of Molecular Graphics & Modelling|June 12, 2003
Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function designRyan Smith, Roderick E Hubbard, Daniel A Gschwend, et al.Bioinformatics (Oxford, England)|January 11, 2026
RP3Net: a deep learning model for predicting recombinant protein production in Escherichia coliEvgeny Tankhilevich, Sergio Martinez Cuesta, Ian Barrett, et al.Chemical Research in Toxicology|January 28, 2021
Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn DrugsFiona M I Hunter, A Patrícia Bento, Nicolas Bosc, et al.Pageof 7