sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank. - Esther Kellenberger; Pascal Muller; Claire Schalon; Guillaume Bret; Nicolas Foata; Didier Rognan (J. Chem. Inf. Model., 2006)

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems. - Esther Kellenberger; Nicolas Foata; Didier Rognan (J. Chem. Inf. Model., 2008)

sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins. - Jamel Meslamani; Didier Rognan; Esther Kellenberger (Bioinform., 2011)

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)

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

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)

Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns. - Florian Koensgen; Franck Da Silva; Didier Rognan; Esther Kellenberger (J. Chem. Inf. Model., 2019)

Comparing transmembrane protein structures with ATOLL. - Célien Jacquemard; Guillaume Bret; Thomas Grutter; Esther Kellenberger (Bioinform., 2022)

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data. - Luca Chiesa; Esther Kellenberger (J. Cheminformatics, 2022)

Benchmarking AlphaFold-Generated Structures of Chemokine-Chemokine Receptor Complexes. - Lauri Urvas; Luca Chiesa; Guillaume Bret; Célien Jacquemard; Esther Kellenberger (J. Chem. Inf. Model., 2024)

Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains. - Luca Chiesa; Dina Khasanova; Esther Kellenberger (J. Chem. Inf. Model., 2025)