Estimation of Protein–Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations von Wolf, Steffen, Amaral, Marta, Lowinski, Maryse, Vallée, Francois, Musil, Djordje, Güldenhaupt, Jörn, Dreyer, Matthias K, Bomke, Jörg, Frech, Matthias, Schlitter, Jürgen, Gerwert, Klaus

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Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1‑{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3‑b]pyridazin-3-ylsulfanyl]... von Ugolini, Antonio, Kenigsberg, Mireille, Rak, Alexey, Vallée, Francois, Houtmann, Jacques, Lowinski, Maryse, Capdevila, Cécile, Khider, Jean, Albert, Eva, Martinet, Nathalie, Nemecek, Conception, Grapinet, Sandrine, Bacqué, Eric, Roesner, Manfred, Delaisi, Christine, Calvet, Loreley, Bonche, Fabrice, Semiond, Dorothée, Egile, Coumaran, Goulaouic, Hélène, Schio, Laurent

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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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Abstract 4867: Using a fragment based approach for the identification of TEAD S3 pocket binders von Delarbre, Laure, Venier, Olivier, Valtingojer, Iris, Houtmann, Jacques, Lowinski, Maryse, Parent, Annick, Bégassat, Françoise, Lasbleiz, Angelique, Seys, Catherine, Bombart, Philippe, Debussche, Laurent, Rak, Alexey

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KRAS G12C fragment screening renders new binding pockets von Mathieu, Magali, Steier, Valérie, Fassy, Florence, Delorme, Cécile, Papin, David, Genet, Bruno, Duffieux, Francis, Bertrand, Thomas, Delarbre, Laure, Le-Borgne, Hélène, Parent, Annick, Didier, Patrick, Marquette, Jean-Pierre, Lowinski, Maryse, Houtmann, Jacques, Lamberton, Annabelle, Debussche, Laurent, Alexey, Rak

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The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1 von Amaning, Kwame, Lowinski, Maryse, Vallee, Francois, Steier, Valerie, Marcireau, Christophe, Ugolini, Antonio, Delorme, Cecile, Foucalt, Frédéric, McCort, Gary, Derimay, Nathalie, Andouche, Cyrielle, Vougier, Stephanie, Llopart, Sylvie, Halland, Nis, Rak, Alexey

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Abstract 4648: In vitro characterization of spiro-oxindole-based modulators of the MDM2-p53 interaction and their interspecies selectivity von Delaisi, Christine, Meaux, Isabelle, Dos-Santos, Odette, Barrière, Cédric, Duffieux, Francis, Hoffmann, Dietmar, Rak, Alexey, Wolfrom, Meredith, Flèche, Frédéric, Zhou-Liu, Qing, Lalleman, Véronique, Bégassat, Françoise, Lowinski, Maryse, Besnard, Sophie, Chalain, Dominique De, Bastien, Hélène, Gorge-Bernat, Dimitri, Pannier, Pascal, Ratet, Nathalie, D'Agostino, Stéphane, Sanchez, Isabelle, Watters, James, Licht, Stuart, Cheng, Hong, Leopold, Lance, Lengauer, Christoph, Wang, Shaomeng, Garcia-Echeverria, Carlos, Debussche, Laurent

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UMP kinase from Streptococcus pneumoniae: evidence for co-operative ATP binding and allosteric regulation von Fassy, Florence, Krebs, Odile, Lowinski, Maryse, Ferrari, Paul, Winter, Jacques, Collard-Dutilleul, Véronique, Salahbey Hocini, Khadidja

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Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations von Wolf, Steffen, Amaral, Marta, Lowinski, Maryse, Vallée, Francois, Musil, Djordje, Güldenhaupt, Jörn, Dreyer, Matthias K, Bomke, Jörg, Frech, Matthias, Schlitter, Jürgen, Gerwert, Klaus

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