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Journal of Computer-Aided Molecular Design|June 3, 2017
MolAlign: an algorithm for aligning multiple small moleculesShek Ling ChanJournal of Computer-Aided Molecular Design|March 16, 2010
Spatial chemical distance based on atomic property fieldsA V Grigoryan, I Kufareva, M Totrov, et al.Journal of Computer-Aided Molecular Design|April 25, 2018
DR2DI: a powerful computational tool for predicting novel drug-disease associationsLu Lu, Hua YuJournal of Computer-Aided Molecular Design|May 9, 2018
A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discoveryTimothy Cholko, Wei Chen, Zhiye Tang, et al.Journal of Computer-Aided Molecular Design|July 8, 2018
Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studiesShibaji Ghosh, Kalyanashis Jana, Bishwajit GangulyJournal of Computer-Aided Molecular Design|July 12, 2018
Convolutional neural network scoring and minimization in the D3R 2017 community challengeJocelyn Sunseri, Jonathan E King, Paul G Francoeur, et al.Journal of Computer-Aided Molecular Design|September 22, 2016
Computer-aided drug design at Boehringer IngelheimIngo Muegge, Andreas Bergner, Jan M KrieglJournal of Computer-Aided Molecular Design|September 15, 2016
ROCS-derived features for virtual screeningSteven Kearnes, Vijay PandeJournal of Computer-Aided Molecular Design|September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeGerhard König, Frank C Pickard, Jing Huang, et al.Journal of Computer-Aided Molecular Design|September 2, 2016
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force fieldIan M Kenney, Oliver Beckstein, Bogdan I IorgaPageof 263