Ducrot P - Search Results

1

Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations.

Ziada S, Diharce J, Raimbaud E, Aci-Sèche S, Ducrot P, Bonnet P. Ziada S, et al. Among authors: ducrot p. J Chem Inf Model. 2022 Nov 28;62(22):5536-5549. doi: 10.1021/acs.jcim.2c00852. Epub 2022 Nov 9. J Chem Inf Model. 2022. PMID: 36350238

2

Encoding protein-ligand interaction patterns in fingerprints and graphs.

Desaphy J, Raimbaud E, Ducrot P, Rognan D. Desaphy J, et al. Among authors: ducrot p. J Chem Inf Model. 2013 Mar 25;53(3):623-37. doi: 10.1021/ci300566n. Epub 2013 Mar 6. J Chem Inf Model. 2013. PMID: 23432543

3

Dynamics of hERG closure allow novel insights into hERG blocking by small molecules.

Schmidtke P, Ciantar M, Theret I, Ducrot P. Schmidtke P, et al. Among authors: ducrot p. J Chem Inf Model. 2014 Aug 25;54(8):2320-33. doi: 10.1021/ci5001373. Epub 2014 Jul 18. J Chem Inf Model. 2014. PMID: 25000969

4

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing.

Penner P, Martiny V, Gohier A, Gastreich M, Ducrot P, Brown D, Rarey M. Penner P, et al. Among authors: ducrot p. J Chem Inf Model. 2020 Dec 28;60(12):6269-6281. doi: 10.1021/acs.jcim.0c00920. Epub 2020 Nov 16. J Chem Inf Model. 2020. PMID: 33196169

5

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.

Mollica L, Theret I, Antoine M, Perron-Sierra F, Charton Y, Fourquez JM, Wierzbicki M, Boutin JA, Ferry G, Decherchi S, Bottegoni G, Ducrot P, Cavalli A. Mollica L, et al. Among authors: ducrot p. J Med Chem. 2016 Aug 11;59(15):7167-76. doi: 10.1021/acs.jmedchem.6b00632. Epub 2016 Jul 22. J Med Chem. 2016. PMID: 27391254

6

Deep generative models for ligand-based de novo design applied to multi-parametric optimization.

Perron Q, Mirguet O, Tajmouati H, Skiredj A, Rojas A, Gohier A, Ducrot P, Bourguignon MP, Sansilvestri-Morel P, Do Huu N, Gellibert F, Gaston-Mathé Y. Perron Q, et al. Among authors: ducrot p. J Comput Chem. 2022 Apr 15;43(10):692-703. doi: 10.1002/jcc.26826. Epub 2022 Feb 26. J Comput Chem. 2022. PMID: 35218219

7

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

Westermaier Y, Ruiz-Carmona S, Theret I, Perron-Sierra F, Poissonnet G, Dacquet C, Boutin JA, Ducrot P, Barril X. Westermaier Y, et al. Among authors: ducrot p. J Comput Aided Mol Des. 2017 Aug;31(8):755-775. doi: 10.1007/s10822-017-0040-7. Epub 2017 Jul 15. J Comput Aided Mol Des. 2017. PMID: 28712038

8

Network-based Approaches in Pharmacology.

Boezio B, Audouze K, Ducrot P, Taboureau O. Boezio B, et al. Among authors: ducrot p. Mol Inform. 2017 Oct;36(10). doi: 10.1002/minf.201700048. Epub 2017 Jul 10. Mol Inform. 2017. PMID: 28692140 Review.

9

A compact review of molecular property prediction with graph neural networks.

Wieder O, Kohlbacher S, Kuenemann M, Garon A, Ducrot P, Seidel T, Langer T. Wieder O, et al. Among authors: ducrot p. Drug Discov Today Technol. 2020 Dec;37:1-12. doi: 10.1016/j.ddtec.2020.11.009. Epub 2020 Dec 17. Drug Discov Today Technol. 2020. PMID: 34895648 Free article. Review.

10

Development of a chemogenomics library for phenotypic screening.

Dafniet B, Cerisier N, Boezio B, Clary A, Ducrot P, Dorval T, Gohier A, Brown D, Audouze K, Taboureau O. Dafniet B, et al. Among authors: ducrot p. J Cheminform. 2021 Nov 24;13(1):91. doi: 10.1186/s13321-021-00569-1. J Cheminform. 2021. PMID: 34819133 Free PMC article.

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