Explaining and avoiding failure modes in goal-directed generation of small molecules von Langevin, Maxime, Vuilleumier, Rodolphe, Bianciotto, Marc

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Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states von Belkacemi, Zineb, Bianciotto, Marc, Minoux, Hervé, Lelièvre, Tony, Stoltz, Gabriel, Gkeka, Paraskevi

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Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics von Bianciotto, Marc, Gkeka, Paraskevi, Kokh, Daria B, Wade, Rebecca C, Minoux, Hervé

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AI4DR: Development and implementation of an annotation system for high-throughput dose-response experiments von Bianciotto, Marc, Colliandre, Lionel, Mi, Kun, Schreiber, Isabelle, Delorme, Cécile, Vougier, Stéphanie, Minoux, Hervé

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Scaffold-Constrained Molecular Generation von Langevin, Maxime, Minoux, Hervé, Levesque, Maximilien, Bianciotto, Marc

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Influence of Heparin Mimetics on Assembly of the FGF·FGFR4 Signaling Complex von 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

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Balancing exploration and exploitation in drug design von Langevin, Maxime, Bianciotto, Marc, Vuilleumier, Rodolphe

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Balancing exploration and exploitation in de novo drug design von Langevin, Maxime, Bianciotto, Marc, Vuilleumier, Rodolphe

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Estimation of Drug-Target Residence Times by τ‑Random Acceleration Molecular Dynamics Simulations von 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

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Protein loops with multiple meta‐stable conformations: A challenge for sampling and scoring methods von Barozet, Amélie, Bianciotto, Marc, Vaisset, Marc, Siméon, Thierry, Minoux, Hervé, Cortés, Juan

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Molecular Mechanism of SSR128129E, an Extracellularly Acting, Small-Molecule, Allosteric Inhibitor of FGF Receptor Signaling von 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

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Inhibition of Tumor Angiogenesis and Growth by a Small-Molecule Multi-FGF Receptor Blocker with Allosteric Properties von 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

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Impact of Applicability Domains to Generative Artificial Intelligence von Langevin, Maxime, Grebner, Christoph, Güssregen, Stefan, Sauer, Susanne, Li, Yi, Matter, Hans, Bianciotto, Marc

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Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms von Barozet, Amélie, Bianciotto, Marc, Siméon, Thierry, Minoux, Hervé, Cortés, Juan

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Experiences of autistic people in supported employment in France: a participatory research project von Dachez, Julie, Seksek, Sylvie, Ete, Natacha, Bianciotto, Marc, Toubhans, Marie-Pierre, Rachedi Nasri, Zineb, Bureau, Raven, Garnier, Philippe

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Free-Energy-Based Methods for Binding Profile Determination in a Congeneric Series of CDK2 Inhibitors von Fidelak, Jérémy, Juraszek, Jarek, Branduardi, Davide, Bianciotto, Marc, Gervasio, Francesco Luigi

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Molecular Mechanism of SSR128129E, an Extracellularly Acting, Small-Molecule, Allosteric Inhibitor of FGF Receptor Signaling von 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

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Classifying Images of Dose-Response Graphs von Mi, Kun, Bianciotto, Marc

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Inhibition of Tumor Angiogenesis and Growth by a Small-Molecule Multi-FGF Receptor Blocker with Allosteric Properties von Bono, Francoise, 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, Frederique, Mazzone, Massimiliano, Zacchigna, Serena, Herault, Jean-Pascal, Fischer, Christian, Rigon, Patrice, de Almodovar, Carmen Ruiz, Claes, Filip, Blanc, Isabelle, Poesen, Koen, Zhang, Jie, Segura, Inmaculada, Gueguen, Genevieve, Bordes, Marie-Francoise, Lambrechts, Diether, Broussy, Roselyne, van de Wouwer, Marlies, Michaux, Corinne, Shimada, Toru, Jean, Isabelle, Blacher, Silvia, Noel, Agnes, Motte, Patrick, Rom, Eran, Rakic, Jean-Marie, Katsuma, Susumu, Schaeffer, Paul, Yayon, Avner, Van Schepdael, Ann, Schwalbe, Harald, Luigi Gervasio, Francesco, Carmeliet, Geert, Rozensky, Jef, Dewerchin, Mieke, Simons, Michael, Christopoulos, Arthur, Herbert, Jean-Marc, Carmeliet, Peter

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Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 2. A Theoretical Study of the Elusive Zwitterion Intermediates RO+(H)PO32 von BIANCIOTTO, Marc, BARTHELAT, Jean-Claude, VIGROUX, Alain

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