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Chemical Science|July 1, 2021
DeepFrag: a deep convolutional neural network for fragment-based lead optimizationHarrison Green, David R Koes, Jacob D DurrantJournal of Chemical Information and Modeling|June 7, 2024
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation NetworksRoshni Bhatt, David Ryan Koes, Jacob D DurrantDrug Development Research|May 2, 2023
Computational and experimental analyses of alanine racemase suggest new avenues for developing allosteric small-molecule antibioticsArie van Wieren, Jacob D Durrant, Sudipta MajumdarJournal of Molecular Graphics & Modelling|June 25, 2013
AutoGrow 3.0: an improved algorithm for chemically tractable, semi-automated protein inhibitor designJacob D Durrant, Steffen Lindert, J Andrew McCammonBiorxiv : the Preprint Server for Biology|October 31, 2023
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation NetworksRoshni Bhatt, David Ryan Koes, Jacob D DurrantArxiv|December 11, 2023
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug DiscoveryMayar Ahmed, Alex M Maldonado, Jacob D DurrantThe Journal of Physical Chemistry. B|May 5, 2016
Microsecond Molecular Dynamics Simulations of Influenza Neuraminidase Suggest a Mechanism for the Increased Virulence of Stalk-Deletion MutantsJacob D Durrant, Robin M Bush, Rommie E AmaroDNA Repair|May 3, 2021
PARP1: Structural insights and pharmacological targets for inhibitionJacob O Spiegel, Bennett Van Houten, Jacob D DurrantChemical Biology & Drug Design|February 12, 2009
AutoGrow: a novel algorithm for protein inhibitor designJacob D Durrant, Rommie E Amaro, J Andrew McCammonJournal of Cheminformatics|December 9, 2020
LigGrep: a tool for filtering docked poses to improve virtual-screening hit ratesEmily J Ha, Cara T Lwin, Jacob D DurrantPageof 9