Marc Bianciotto
Marc Bianciotto
Computer-Aided Drug Design, Sanofi
Verified email at
Cited by
Cited by
Estimation of drug-target residence times by τ-random acceleration molecular dynamics simulations
DB Kokh, M Amaral, J Bomke, U Grädler, D Musil, HP Buchstaller, ...
Journal of chemical theory and computation 14 (7), 3859-3869, 2018
Inhibition of tumor angiogenesis and growth by a small-molecule multi-FGF receptor blocker with allosteric properties
F Bono, F De Smet, C Herbert, K De Bock, M Georgiadou, P Fons, M Tjwa, ...
Cancer cell 23 (4), 477-488, 2013
Molecular mechanism of SSR128129E, an extracellularly acting, small-molecule, allosteric inhibitor of FGF receptor signaling
C Herbert, U Schieborr, K Saxena, J Juraszek, F De Smet, C Alcouffe, ...
Cancer cell 23 (4), 489-501, 2013
Free-energy-based methods for binding profile determination in a congeneric series of CDK2 inhibitors
J Fidelak, J Juraszek, D Branduardi, M Bianciotto, FL Gervasio
The Journal of Physical Chemistry B 114 (29), 9516-9524, 2010
Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 1. Quantum Mechanical Calculations Support the Existence of “Anionic Zwitterion” MeO+(H)PO32- as …
M Bianciotto, JC Barthelat, A Vigroux
Journal of the American Chemical Society 124 (25), 7573-7587, 2002
Scaffold-constrained molecular generation
M Langevin, H Minoux, M Levesque, M Bianciotto
Journal of Chemical Information and Modeling 60 (12), 5637-5646, 2020
Assessing the performance of metadynamics and path variables in predicting the binding free energies of p38 inhibitors
G Saladino, L Gauthier, M Bianciotto, FL Gervasio
Journal of Chemical Theory and Computation 8 (4), 1165-1170, 2012
Influence of heparin mimetics on assembly of the FGF· FGFR4 signaling complex
K Saxena, U Schieborr, O Anderka, E Duchardt-Ferner, B Elshorst, ...
Journal of Biological Chemistry 285 (34), 26628-26640, 2010
Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 2. A Theoretical Study of the Elusive Zwitterion Intermediates RO+(H)PO32-
M Bianciotto, JC Barthelat, A Vigroux
The Journal of Physical Chemistry A 106 (27), 6521-6526, 2002
Explaining and avoiding failure modes in goal-directed generation of small molecules
M Langevin, R Vuilleumier, M Bianciotto
Journal of Cheminformatics 14 (1), 20, 2022
Contact map fingerprints of protein–ligand unbinding trajectories reveal mechanisms determining residence times computed from scaled molecular dynamics
M Bianciotto, P Gkeka, DB Kokh, RC Wade, H Minoux
Journal of Chemical Theory and Computation 17 (10), 6522-6535, 2021
Impact of applicability domains to generative artificial intelligence
M Langevin, C Grebner, S Güssregen, S Sauer, Y Li, H Matter, ...
ACS omega 8 (25), 23148-23167, 2023
Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms
A Barozet, M Bianciotto, T Simeon, H Minoux, J Cortés
Immunology letters 200, 5-15, 2018
Protein loops with multiple meta‐stable conformations: a challenge for sampling and scoring methods
A Barozet, M Bianciotto, M Vaisset, T Siméon, H Minoux, J Cortés
Proteins: Structure, Function, and Bioinformatics 89 (2), 218-231, 2021
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Z Belkacemi, M Bianciotto, H Minoux, T Lelièvre, G Stoltz, P Gkeka
The Journal of Chemical Physics 159 (2), 2023
Deep batch active learning for drug discovery
M Bailey, S Moayedpour, R Li, A Corrochano-Navarro, A Kötter, ...
bioRxiv, 2023.07. 26.550653, 2023
XFLEX HYDRO demonstrators grid services assessment and Ancillary Services Matrix elaboration
C Nicolet, M Dreyer, C Landry, S Alligné, A Béguin, Y Vaillant, S Tobler, ...
arXiv preprint arXiv:2404.06275, 2024
Substituted 6, 7-Dihydro-5H-Benzo [7] Annulene Compounds and Their Derivatives, Processes for Their Preparation and Therapeutic Uses Thereof
P Bernardelli, M Bianciotto, Y El Ahmad, F Halley, P Mougenot, F Petit, ...
US Patent App. 18/032,502, 2024
In silico drug repositioning for COVID-19 using absolute binding free energy calculations
T Debroise, R Hoste, Q Chamayou, H Minoux, B Filoche-Rommé, ...
arXiv preprint arXiv:2109.03565, 2021
Harnessing Medicinal Chemical Intuition from Collective Intelligence
P Gkeka, P Llompart, K Amaning, M Bianciotto, B Filoche-Romme, ...
The system can't perform the operation now. Try again later.
Articles 1–20