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Journal of Computer-Aided Molecular Design|February 1, 2020
SAMPL6 logP challenge: machine learning and quantum mechanical approachesPrajay Patel, David M Kuntz, Michael R Jones, et al.Journal of Computer-Aided Molecular Design|March 30, 2020
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modelingAnita Rácz, György M KeserűJournal of Computer-Aided Molecular Design|December 4, 2019
Inhibitor discovery for the E. coli meningitis virulence factor IbeA from homology modeling and virtual screeningXiaoqian Xu, Li Zhang, Ying Cai, et al.Journal of Computer-Aided Molecular Design|January 29, 2019
Predicting protein-ligand binding modes for CELPP and GC3: workflows and insightXianjin Xu, Zhiwei Ma, Rui Duan, et al.Journal of Computer-Aided Molecular Design|December 8, 2020
QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approachAlicia Rosell-Hidalgo, Luke Young, Anthony L Moore, et al.Journal of Computer-Aided Molecular Design|December 22, 2017
Congestion game scheduling for virtual drug screening optimizationNatalia Nikitina, Evgeny Ivashko, Andrei TchernykhJournal of Computer-Aided Molecular Design|December 31, 2013
Scaffold mining of kinase hinge binders in crystal structure databaseLi Xing, Brajesh Rai, Elizabeth A LunneyJournal of Computer-Aided Molecular Design|January 3, 2022
Binding site identification of G protein-coupled receptors through a 3D Zernike polynomials-based method: application to C. elegans olfactory receptorsLorenzo Di Rienzo, Luca De Flaviis, Giancarlo Ruocco, et al.Journal of Computer-Aided Molecular Design|January 3, 2022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedureBenjamin Ries, Karl Normak, R Gregor Weiß, et al.Journal of Computer-Aided Molecular Design|July 1, 1987
Computer-aided molecular modeling of a D2-agonist dopamine pharmacophoreR Tonani, J Dunbar, B Edmonston, et al.Pageof 263