Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes. - Jérémy Desaphy; Karima Azdimousa; Esther Kellenberger; Didier Rognan (J. Chem. Inf. Model., 2012)

Structural Insights into the Molecular Basis of the Ligand Promiscuity. - Noé Sturm; Jérémy Desaphy; Ronald J. Quinn; Didier Rognan; Esther Kellenberger (J. Chem. Inf. Model., 2012)

Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs. - Jérémy Desaphy; Eric Raimbaud; Pierre Ducrot; Didier Rognan (J. Chem. Inf. Model., 2013)

sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements. - Jérémy Desaphy; Didier Rognan (J. Chem. Inf. Model., 2014)

Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes. - Joffrey Gabel; Jérémy Desaphy; Didier Rognan (J. Chem. Inf. Model., 2014)

IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein Interfaces. - Franck Da Silva; Jérémy Desaphy; Guillaume Bret; Didier Rognan (J. Chem. Inf. Model., 2015)

sc-PDB: a 3D-database of ligandable binding sites - 10 years on. - Jérémy Desaphy; Guillaume Bret; Didier Rognan; Esther Kellenberger (Nucleic Acids Res., 2015)

Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation. - Cen Gao; Jérémy Desaphy; Michal Vieth (J. Comput. Chem., 2017)

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands? - Malgorzata N. Drwal; Célien Jacquemard; Carlos Perez; Jérémy Desaphy; Esther Kellenberger (J. Chem. Inf. Model., 2017)

Binding mode information improves fragment docking. - Célien Jacquemard; Malgorzata N. Drwal; Jérémy Desaphy; Esther Kellenberger (J. Cheminformatics, 2019)