Pierre Ducrot

Publication Activity (10 Years)

Years Active: 2001-2022
Publications (10 Years): 5

Top Topics

Parametric Optimization

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

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
Deep generative models for ligand-based de novo design applied to multi-parametric optimization. J. Comput. Chem. 43 (10) (2022)
Sonia Ziada, Julien Diharce, Eric Raimbaud, Samia Aci-Sèche, Pierre Ducrot, Pascal Bonnet
Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations. J. Chem. Inf. Model. 62 (22) (2022)
Bryan Dafniet, Natacha Cerisier, Batiste Boezio, Anaelle Clary, Pierre Ducrot, Thierry Dorval, Arnaud Gohier, David Brown, Karine Audouze, Olivier Taboureau
Development of a chemogenomics library for phenotypic screening. J. Cheminformatics 13 (1) (2021)
Patrick Penner, Virginie Y. Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. J. Chem. Inf. Model. 60 (12) (2020)
Yvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, Françoise Perron-Sierra, Guillaume Poissonnet, Catherine Dacquet, Jean A. Boutin, Pierre Ducrot, Xavier Barril
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. J. Comput. Aided Mol. Des. 31 (8) (2017)
Peter Schmidtke, Marine Ciantar, Isabelle Theret, Pierre Ducrot
Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules. J. Chem. Inf. Model. 54 (8) (2014)
Jérémy Desaphy, Eric Raimbaud, Pierre Ducrot, Didier Rognan
Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs. J. Chem. Inf. Model. 53 (3) (2013)
Peter Schmidtke, Ciantar Marine, Isabelle Theret, Pierre Ducrot
Towards a complete structure of the hERG channel. J. Cheminformatics 5 (S-1) (2013)
Kristian Birchall, Valerie J. Gillet, Peter Willett, Pierre Ducrot, Claude Luttmann
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. J. Chem. Inf. Model. 49 (6) (2009)
Elizabeth A. Kennewell, Peter Willett, Pierre Ducrot, Claude Luttmann
Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data. J. Comput. Aided Mol. Des. 20 (6) (2006)
Pierre Ducrot, Charles R. Andrianjara, Roger Wrigglesworth
CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV. J. Comput. Aided Mol. Des. 15 (9) (2001)