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Journal of Chemical Information and Modeling|April 29, 2015
Structure-based predictions of activity cliffsJarmila Husby, Giovanni Bottegoni, Irina Kufareva, et al.Frontiers in Pharmacology|July 18, 2022
Probabilistic Pocket Druggability Prediction via One-Class LearningRiccardo Aguti, Erika Gardini, Martina Bertazzo, et al.International Journal of Molecular Sciences|April 28, 2023
GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?Beatrice Balboni, Mirco Masi, Walter Rocchia, et al.Journal of Chemical Information and Modeling|January 30, 2018
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics SimulationsMartina Bertazzo, Mattia Bernetti, Maurizio Recanatini, et al.Molecules (Basel, Switzerland)|November 23, 2017
Dynamic Docking: A Paradigm Shift in Computational Drug DiscoveryDario Gioia, Martina Bertazzo, Maurizio Recanatini, et al.Plos One|December 2, 2016
Mapping Cholesterol Interaction Sites on Serotonin Transporter through Coarse-Grained Molecular DynamicsMariarosaria Ferraro, Matteo Masetti, Maurizio Recanatini, et al.Nature Communications|January 28, 2015
The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learningSergio Decherchi, Anna Berteotti, Giovanni Bottegoni, et al.Frontiers in Medicine|October 22, 2021
Opportunities and Challenges for Machine Learning in Rare DiseasesSergio Decherchi, Elena Pedrini, Marina Mordenti, et al.Journal of Biomolecular NMR|July 13, 2011
Structure-based prediction of methyl chemical shifts in proteinsAleksandr B Sahakyan, Wim F Vranken, Andrea Cavalli, et al.Plos One|June 1, 2011
Systematic exploitation of multiple receptor conformations for virtual ligand screeningGiovanni Bottegoni, Walter Rocchia, Manuel Rueda, et al.Pageof 44