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Journal of Computer-Aided Molecular Design|December 27, 2011
Alchemical prediction of hydration free energies for SAMPLDavid L Mobley, Shaui Liu, David S Cerutti, et al.Journal of Computer-Aided Molecular Design|December 28, 2011
The great descriptor melting pot: mixing descriptors for the common good of QSAR modelsYufeng J Tseng, Anton J Hopfinger, Emilio Xavier EspositoJournal of Computer-Aided Molecular Design|January 17, 2012
The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 yearsTerry Richard StouchJournal of Computer-Aided Molecular Design|April 25, 2012
The state of the guanosine nucleotide allosterically affects the interfaces of tubulin in protofilamentJoseph R André, Marie-Jeanne Clément, Elisabeth Adjadj, et al.Journal of Computer-Aided Molecular Design|March 30, 2012
Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approachRazieh Sabet, Afshin Fassihi, Bahram Hemmateenejad, et al.Journal of Computer-Aided Molecular Design|September 10, 2011
Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation modelAndrew J Bordner, Barry Zorman, Ruben AbagyanJournal of Computer-Aided Molecular Design|September 8, 2011
Mixed learning algorithms and features ensemble in hepatotoxicity predictionChin Yee Liew, Yen Ching Lim, Chun Wei YapJournal of Computer-Aided Molecular Design|July 19, 2011
Active site similarity between human and Plasmodium falciparum phosphodiesterases: considerations for antimalarial drug designBrittany L Howard, Philip E Thompson, David T ManallackJournal of Computer-Aided Molecular Design|November 2, 2011
In silico prediction of acyl glucuronide reactivityTim Potter, Richard Lewis, Tim Luker, et al.Journal of Computer-Aided Molecular Design|August 9, 2011
Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential mapsMatthias Negri, Maurizio Recanatini, Rolf W HartmannPageof 263