CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV. - Pierre Ducrot; Charles R. Andrianjara; Roger Wrigglesworth (J. Comput. Aided Mol. Des., 2001)

Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data. - Elizabeth A. Kennewell; Peter Willett 002; Pierre Ducrot; Claude Luttmann (J. Comput. Aided Mol. Des., 2006)

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. - Kristian Birchall; Valerie J. Gillet; Peter Willett 002; Pierre Ducrot; Claude Luttmann (J. Chem. Inf. Model., 2009)

Towards a complete structure of the hERG channel. - Peter Schmidtke; Ciantar Marine; Isabelle Theret; Pierre Ducrot (J. Cheminformatics, 2013)

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

Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules. - Peter Schmidtke; Marine Ciantar; Isabelle Theret; Pierre Ducrot (J. Chem. Inf. Model., 2014)

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. - Yvonne Westermaier; Sergio Ruiz-Carmona; Isabelle Theret; Françoise Perron-Sierra; Guillaume Poissonnet; Catherine Dacquet; Jean A. Boutin; Pierre Ducrot; Xavier Barril (J. Comput. Aided Mol. Des., 2017)

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. - Patrick Penner; Virginie Y. Martiny; Arnaud Gohier; Marcus Gastreich; Pierre Ducrot; David Brown; Matthias Rarey (J. Chem. Inf. Model., 2020)

Development of a chemogenomics library for phenotypic screening. - Bryan Dafniet; Natacha Cerisier; Batiste Boezio; Anaelle Clary; Pierre Ducrot; Thierry Dorval; Arnaud Gohier; David Brown; Karine Audouze; Olivier Taboureau (J. Cheminformatics, 2021)

Deep generative models for ligand-based de novo design applied to multi-parametric optimization. - Quentin Perron; Olivier Mirguet; Hamza Tajmouati; Adam Skiredj; Anne Rojas; Arnaud Gohier; Pierre Ducrot; Marie-Pierre Bourguignon; Patricia Sansilvestri-Morel; Nicolas Do Huu; Françoise Gellibert; Yann Gaston-Mathé (J. Comput. Chem., 2022)

Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations. - Sonia Ziada; Julien Diharce; Eric Raimbaud; Samia Aci-Sèche; Pierre Ducrot; Pascal Bonnet (J. Chem. Inf. Model., 2022)