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Journal of Computer-Aided Molecular Design|January 26, 2012
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fieldsHari S Muddana, Michael K GilsonJournal of Computer-Aided Molecular Design|July 23, 2011
Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discoveryM Catherine Johnson, Qiyue Hu, Laura Lingardo, et al.Journal of Computer-Aided Molecular Design|July 7, 2011
Fragment-based lead discovery: challenges and opportunitiesChaohong Sun, Andrew M Petros, Philip J HajdukJournal of Computer-Aided Molecular Design|July 8, 2011
Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinitiesJožica Dolenc, Sereina Riniker, Roberto Gaspari, et al.Journal of Computer-Aided Molecular Design|May 4, 2011
Drug discovery using very large numbers of patents: general strategy with extensive use of match and edit operationsBarry Robson, Jin Li, Richard Dettinger, et al.Journal of Computer-Aided Molecular Design|December 14, 2011
Computational chemistry and cheminformatics: an essay on the futureRobert Charles GlenJournal of Computer-Aided Molecular Design|December 27, 2011
An improved theoretical approach to the empirical corrections of density functional theoryJenn-Huei Lii, Ching-Han HuJournal of Computer-Aided Molecular Design|November 2, 2011
Modeling the pharmacodynamics of passive membrane permeabilityRobert V Swift, Rommie E AmaroJournal of Computer-Aided Molecular Design|November 22, 2011
A computational analysis of the binding mode of closantel as inhibitor of the Onchocerca volvulus chitinase: insights on macrofilaricidal drug designAldo Segura-Cabrera, Virgilio Bocanegra-García, Cristian Lizarazo-Ortega, et al.Journal of Computer-Aided Molecular Design|May 21, 2011
Docking glycosaminoglycans to proteins: analysis of solvent inclusionSergey A Samsonov, Joan Teyra, M Teresa PisabarroPageof 263