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Journal of Computer-Aided Molecular Design|March 31, 2010
Warfarin: history, tautomerism and activityWilliam R PorterJournal of Computer-Aided Molecular Design|April 3, 2010
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approachAkos Tarcsay, Róbert Kiss, György M KeseruJournal of Computer-Aided Molecular Design|April 2, 2010
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation modelsRaphael F Ribeiro, Aleksandr V Marenich, Christopher J Cramer, et al.Journal of Computer-Aided Molecular Design|June 1, 1991
The implementation of ab initio quantum chemistry calculations on transportersM D Cooper, I H HillierJournal of Computer-Aided Molecular Design|June 1, 1991
Conformational analysis. Part 16. Conformational free energies in substituted piperidines and piperidinium saltsR J Abraham, C J Medforth, P E SmithJournal of Computer-Aided Molecular Design|June 1, 1991
A molecular model for the active site of S-adenosyl-L-homocysteine hydrolaseJ C Yeh, R T Borchardt, A VedaniJournal of Computer-Aided Molecular Design|April 3, 2009
Effects of protein conformation in docking: improved pose prediction through protein pocket adaptationAjay N JainJournal of Computer-Aided Molecular Design|August 13, 2009
Studies of chirality effect of 4-(phenylamino)-pyrrolo[2,1-f][1,2,4]triazine on p38alpha by molecular dynamics simulations and free energy calculationsQuan Chen, Wei Cui, Mingjuan JiJournal of Computer-Aided Molecular Design|December 24, 2005
Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+ -activated K+ channel by some triarylmethanes using topological charge indexes descriptorsJulio Caballero, Miguel Garriga, Michael FernándezJournal of Computer-Aided Molecular Design|September 5, 2016
A D3R prospective evaluation of machine learning for protein-ligand scoringJocelyn Sunseri, Matthew Ragoza, Jasmine Collins, et al.Pageof 265