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Network-based Approaches in Pharmacology.
Boezio B, Audouze K, Ducrot P, Taboureau O. Boezio B, et al. Mol Inform. 2017 Oct;36(10). doi: 10.1002/minf.201700048. Epub 2017 Jul 10. Mol Inform. 2017. PMID: 28692140 Review.
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. 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
Alternative Radioligands for Investigating the Molecular Pharmacology of Melatonin Receptors.
Legros C, Brasseur C, Delagrange P, Ducrot P, Nosjean O, Boutin JA. Legros C, et al. J Pharmacol Exp Ther. 2016 Mar;356(3):681-92. doi: 10.1124/jpet.115.229989. Epub 2016 Jan 12. J Pharmacol Exp Ther. 2016. PMID: 26759496
S29434, a Quinone Reductase 2 Inhibitor: Main Biochemical and Cellular Characterization.
Boutin JA, Bouillaud F, Janda E, Gacsalyi I, Guillaumet G, Hirsch EC, Kane DA, Nepveu F, Reybier K, Dupuis P, Bertrand M, Chhour M, Le Diguarher T, Antoine M, Brebner K, Da Costa H, Ducrot P, Giganti A, Goswami V, Guedouari H, Michel PP, Patel A, Paysant J, Stojko J, Viaud-Massuard MC, Ferry G. Boutin JA, et al. Among authors: ducrot p. Mol Pharmacol. 2019 Mar;95(3):269-285. doi: 10.1124/mol.118.114231. Epub 2018 Dec 19. Mol Pharmacol. 2019. PMID: 30567956 Free article.
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. 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
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. 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
Diphenyl quinolines and isoquinolines: synthesis and primary biological evaluation.
Croisy-Delcey M, Croisy A, Carrez D, Huel C, Chiaroni A, Ducrot P, Bisagni E, Jin L, Leclercq G. Croisy-Delcey M, et al. Bioorg Med Chem. 2000 Nov;8(11):2629-41. doi: 10.1016/s0968-0896(00)00194-2. Bioorg Med Chem. 2000. PMID: 11092548
Cyclin-dependent kinase inhibition by new C-2 alkynylated purine derivatives and molecular structure of a CDK2-inhibitor complex.
Legraverend M, Tunnah P, Noble M, Ducrot P, Ludwig O, Grierson DS, Leost M, Meijer L, Endicott J. Legraverend M, et al. J Med Chem. 2000 Apr 6;43(7):1282-92. doi: 10.1021/jm9911130. J Med Chem. 2000. PMID: 10753466
Compounds 4e (N-6-p-Cl-benzylamino derivative) and 5e (N-6-m-Cl-anilino derivative) exhibited the strongest inhibitory activity with an IC(50) of 60 nM. The structure of compound 4b (N-6-p-methoxybenzylamino derivative) in complex with human CDK2 was determined by X …
Compounds 4e (N-6-p-Cl-benzylamino derivative) and 5e (N-6-m-Cl-anilino derivative) exhibited the strongest inhibitory activity with …
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