| 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 | 202 | 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 | 148 | 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 | 136 | 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 | 62 | 2010 |
| Scaffold-constrained molecular generation M Langevin, H Minoux, M Levesque, M Bianciotto Journal of Chemical Information and Modeling 60 (12), 5637-5646, 2020 | 58 | 2020 |
| 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 | 58 | 2002 |
| 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 | 51 | 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 | 38 | 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 | 36 | 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 | 18 | 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 | 16 | 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 | 12 | 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 | 9 | 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 | 7 | 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 | 4 | 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 | 2 | 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 | 1 | 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 | 1 | 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 | 1 | 2021 |
| Many-Shot In-Context Learning for Molecular Inverse Design S Moayedpour, A Corrochano-Navarro, F Sahneh, S Noroozizadeh, ... arXiv preprint arXiv:2407.19089, 2024 | | 2024 |
