Explaining and avoiding failure modes in goal-directed generation of small molecules
Langevin, Maxime, Vuilleumier, Rodolphe, Bianciotto, Marc
Published in Journal of cheminformatics (01.04.2022)
Published in Journal of cheminformatics (01.04.2022)
Get full text
Journal Article
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Belkacemi, Zineb, Bianciotto, Marc, Minoux, Hervé, Lelièvre, Tony, Stoltz, Gabriel, Gkeka, Paraskevi
Published in The Journal of chemical physics (14.07.2023)
Published in The Journal of chemical physics (14.07.2023)
Get full text
Journal Article
Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics
Bianciotto, Marc, Gkeka, Paraskevi, Kokh, Daria B, Wade, Rebecca C, Minoux, Hervé
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
Get full text
Journal Article
AI4DR: Development and implementation of an annotation system for high-throughput dose-response experiments
Bianciotto, Marc, Colliandre, Lionel, Mi, Kun, Schreiber, Isabelle, Delorme, Cécile, Vougier, Stéphanie, Minoux, Hervé
Published in Artificial intelligence in the life sciences (01.12.2023)
Published in Artificial intelligence in the life sciences (01.12.2023)
Get full text
Journal Article
Influence of Heparin Mimetics on Assembly of the FGF·FGFR4 Signaling Complex
Saxena, Krishna, Schieborr, Ulrich, Anderka, Oliver, Duchardt-Ferner, Elke, Elshorst, Bettina, Gande, Santosh Lakshmi, Janzon, Julia, Kudlinzki, Denis, Sreeramulu, Sridhar, Dreyer, Matthias K., Wendt, K. Ulrich, Herbert, Corentin, Duchaussoy, Philippe, Bianciotto, Marc, Driguez, Pierre-Alexandre, Lassalle, Gilbert, Savi, Pierre, Mohammadi, Moosa, Bono, Françoise, Schwalbe, Harald
Published in The Journal of biological chemistry (20.08.2010)
Published in The Journal of biological chemistry (20.08.2010)
Get full text
Journal Article
Scaffold-Constrained Molecular Generation
Langevin, Maxime, Minoux, Hervé, Levesque, Maximilien, Bianciotto, Marc
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
Get full text
Journal Article
Estimation of Drug-Target Residence Times by τ‑Random Acceleration Molecular Dynamics Simulations
Kokh, Daria B, Amaral, Marta, Bomke, Joerg, Grädler, Ulrich, Musil, Djordje, Buchstaller, Hans-Peter, Dreyer, Matthias K, Frech, Matthias, Lowinski, Maryse, Vallee, Francois, Bianciotto, Marc, Rak, Alexey, Wade, Rebecca C
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
Get full text
Journal Article
Molecular Mechanism of SSR128129E, an Extracellularly Acting, Small-Molecule, Allosteric Inhibitor of FGF Receptor Signaling
Herbert, Corentin, Schieborr, Ulrich, Saxena, Krishna, Juraszek, Jarek, De Smet, Frederik, Alcouffe, Chantal, Bianciotto, Marc, Saladino, Giorgio, Sibrac, David, Kudlinzki, Denis, Sreeramulu, Sridhar, Brown, Alan, Rigon, Patrice, Herault, Jean-Pascal, Lassalle, Gilbert, Blundell, Tom L., Rousseau, Frederic, Gils, Ann, Schymkowitz, Joost, Tompa, Peter, Herbert, Jean-Marc, Carmeliet, Peter, Gervasio, Francesco Luigi, Schwalbe, Harald, Bono, Françoise
Published in Cancer cell (15.04.2013)
Published in Cancer cell (15.04.2013)
Get full text
Journal Article
치환된 피롤로[2,3-D]피리미딘, 이의 제조 및 이의 치료적 용도
BIANCIOTTO MARC, BERNARDELLI PATRICK, TERRIER CORINNE, DUBOIS LAURENT, PETIT FREDERIC, DEPRETS STEPHANIE, MACOR JOHN
Year of Publication 19.02.2024
Get full text
Year of Publication 19.02.2024
Patent
Inhibition of Tumor Angiogenesis and Growth by a Small-Molecule Multi-FGF Receptor Blocker with Allosteric Properties
Bono, Françoise, De Smet, Frederik, Herbert, Corentin, De Bock, Katrien, Georgiadou, Maria, Fons, Pierre, Tjwa, Marc, Alcouffe, Chantal, Ny, Annelii, Bianciotto, Marc, Jonckx, Bart, Murakami, Masahiro, Lanahan, Anthony A., Michielsen, Christof, Sibrac, David, Dol-Gleizes, Frédérique, Mazzone, Massimiliano, Zacchigna, Serena, Herault, Jean-Pascal, Fischer, Christian, Rigon, Patrice, Ruiz de Almodovar, Carmen, Claes, Filip, Blanc, Isabelle, Poesen, Koen, Zhang, Jie, Segura, Inmaculada, Gueguen, Geneviève, Bordes, Marie-Françoise, Lambrechts, Diether, Broussy, Roselyne, van de Wouwer, Marlies, Michaux, Corinne, Shimada, Toru, Jean, Isabelle, Blacher, Silvia, Noel, Agnès, Motte, Patrick, Rom, Eran, Rakic, Jean-Marie, Katsuma, Susumu, Schaeffer, Paul, Yayon, Avner, Van Schepdael, Ann, Schwalbe, Harald, Gervasio, Francesco Luigi, Carmeliet, Geert, Rozensky, Jef, Dewerchin, Mieke, Simons, Michael, Christopoulos, Arthur, Herbert, Jean-Marc, Carmeliet, Peter
Published in Cancer cell (15.04.2013)
Published in Cancer cell (15.04.2013)
Get full text
Journal Article
Web Resource
Impact of Applicability Domains to Generative Artificial Intelligence
Langevin, Maxime, Grebner, Christoph, Güssregen, Stefan, Sauer, Susanne, Li, Yi, Matter, Hans, Bianciotto, Marc
Published in ACS omega (27.06.2023)
Published in ACS omega (27.06.2023)
Get full text
Journal Article
치환 6,7-디히드로-5H-벤조[7]아눌렌 화합물 및 이의 유도체, 이의 제조 방법 및 이의 치료적 용도
BIANCIOTTO MARC, EL AHMAD YOUSSEF, BERNARDELLI PATRICK, TERRIER CORINNE, SLOWINSKI FRANCK, MOUGENOT PATRICK, PETIT FREDERIC, HALLEY FRANK
Year of Publication 29.06.2023
Get full text
Year of Publication 29.06.2023
Patent
신규한 치환 6,7-디히드로-5H-벤조[7]아눌렌 유도체, 이의 제조 방법 및 이의 치료적 용도
BIANCIOTTO MARC, CERTAL VICTOR, BERNARDELLI PATRICK, PERIERS ANNE MARIE, EL AHMAD YOUSSEF, NICOLAI ERIC, TERRIER CORINNE, SLOWINSKI FRANCK, MOUGENOT PATRICK, DE BRUIN BEATRICE, PETIT FREDERIC, HALLEY FRANK, DA ROCHA ALICE
Year of Publication 26.06.2023
Get full text
Year of Publication 26.06.2023
Patent
Molecular Mechanism of SSR128129E, an Extracellularly Acting, Small-Molecule, Allosteric Inhibitor of FGF Receptor Signaling
Herbert, Corentin, Schieborr, Ulrich, Saxena, Krishna, Juraszek, Jarek, De Smet, Frederik, Alcouffe, Chantal, Bianciotto, Marc, Saladino, Giorgio, Sibrac, David, Kudlinzki, Denis, Sreeramulu, Sridhar, Brown, Alan, Rigon, Patrice, Herault, Jean-Pascal, Lassalle, Gilbert, Blundell, Tom L., Rousseau, Frederic, Gils, Ann, Schymkowitz, Joost, Tompa, Peter, Herbert, Jean-Marc, Carmeliet, Peter, Gervasio, Francesco Luigi, Schwalbe, Harald, Bono, Françoise
Published in Cancer cell (11.07.2016)
Published in Cancer cell (11.07.2016)
Get full text
Journal Article
Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states
Belkacemi, Zineb, Bianciotto, Marc, Minoux, Herve, Lelievre, Tony, Stoltz, Gabriel, Gkeka, Paraskevi
Published in arXiv.org (05.06.2023)
Published in arXiv.org (05.06.2023)
Get full text
Paper
Journal Article
Scaffold-constrained molecular generation
Langevin, Maxime, Minoux, Herve, Levesque, Maximilien, Bianciotto, Marc
Published in arXiv.org (05.10.2020)
Published in arXiv.org (05.10.2020)
Get full text
Paper
Journal Article