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2020 – today
- 2022
[j11]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): 692-703 (2022)- [j10]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): 5536-5549 (2022) - 2021
- [j9]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): 91 (2021) - 2020
- [j8]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): 6269-6281 (2020)
2010 – 2019
- 2017
- [j7]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): 755-775 (2017) - 2014
- [j6]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): 2320-2333 (2014) - 2013
- [j5]Peter Schmidtke, Ciantar Marine, Isabelle Theret, Pierre Ducrot:
Towards a complete structure of the hERG channel. J. Cheminformatics 5(S-1): 7 (2013) - [j4]Jérémy Desaphy, Eric Raimbaud, Pierre Ducrot, Didier Rognan:
Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs. J. Chem. Inf. Model. 53(3): 623-637 (2013)
2000 – 2009
- 2009
- [j3]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): 1330-1346 (2009) - 2006
- [j2]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): 385-394 (2006) - 2001
- [j1]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): 767-785 (2001)
Coauthor Index
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