Beware of Machine Learning-Based Scoring FunctionsOn the Danger of Developing Black Boxes von Gabel, Joffrey, Desaphy, Jérémy, Rognan, Didier

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sc-PDB: a 3D-database of ligandable binding sites--10 years on von Desaphy, Jérémy, Bret, Guillaume, Rognan, Didier, Kellenberger, Esther

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Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes von Desaphy, Jérémy, Azdimousa, Karima, Kellenberger, Esther, Rognan, Didier

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sc-PDB-Frag: A Database of Protein–Ligand Interaction Patterns for Bioisosteric Replacements von Desaphy, Jérémy, Rognan, Didier

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Structural Insights on Fragment Binding Mode Conservation von Drwal, Malgorzata N, Bret, Guillaume, Perez, Carlos, Jacquemard, Célien, Desaphy, Jérémy, Kellenberger, Esther

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IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein–Protein Interfaces von Da Silva, Franck, Desaphy, Jérémy, Bret, Guillaume, Rognan, Didier

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Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs von Desaphy, Jérémy, Raimbaud, Eric, Ducrot, Pierre, Rognan, Didier

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Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands? von Drwal, Malgorzata N, Jacquemard, Célien, Perez, Carlos, Desaphy, Jérémy, Kellenberger, Esther

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Structural Insights into the Molecular Basis of the Ligand Promiscuity von Sturm, Noé, Desaphy, Jérémy, Quinn, Ronald J, Rognan, Didier, Kellenberger, Esther

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Binding mode information improves fragment docking von Jacquemard, Célien, Drwal, Malgorzata N., Desaphy, Jérémy, Kellenberger, Esther

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IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein–Ligand Interactions von Da Silva, Franck, Desaphy, Jeremy, Rognan, Didier

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Are induced fit protein conformational changes caused by ligand‐binding predictable? A molecular dynamics investigation von Gao, Cen, Desaphy, Jeremy, Vieth, Michal

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IChem:AVersatile Toolkit for Detecting, Comparing, and Predicting Protein-Ligand Interactions von da Silva, Franck, Desaphy, Jérémy, Rognan, Didier

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Substituent effects on BTP's basicity and complexation properties with Ln(III) lanthanide ions von Benay, Gael, Schurhammer, Rachel, Desaphy, Jérémy, Wipff, Georges

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L'analyse structurale de complexes protéine/ligand et ses applications en chémogénomique von Desaphy, Jérémy

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