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Journal of Computer-Aided Molecular Design|August 29, 2002
Further development and validation of empirical scoring functions for structure-based binding affinity predictionRenxiao Wang, Luhua Lai, Shaomeng WangJournal of Computer-Aided Molecular Design|August 29, 2002
Q-fit: a probabilistic method for docking molecular fragments by sampling low energy conformational spaceRichard M JacksonJournal of Computer-Aided Molecular Design|January 4, 2003
A homology-based model of the human 5-HT2A receptor derived from an in silico activated G-protein coupled receptorJames J Chambers, David E NicholsJournal of Computer-Aided Molecular Design|January 4, 2003
Maximum common subgraph isomorphism algorithms for the matching of chemical structuresJohn W Raymond, Peter WillettJournal of Computer-Aided Molecular Design|December 20, 2002
Towards a new age of virtual ADME/TOX and multidimensional drug discoverySean Ekins, Bruno Boulanger, Peter W Swaan, et al.Journal of Computer-Aided Molecular Design|January 4, 2003
A validation study on the practical use of automated de novo designMartin Stahl, Nikolay P Todorov, Tim James, et al.Journal of Computer-Aided Molecular Design|February 27, 2003
Parametrization of a force field for metals complexed to biomacromolecules: applications to Fe(II), Cu(II) and Pb(II)Laurent David, Patricia Amara, Martin J Field, et al.Journal of Computer-Aided Molecular Design|August 6, 2002
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching toolsJ BoströmJournal of Computer-Aided Molecular Design|May 18, 2000
Cyclophosphamides as hypoxia-activated diffusible cytotoxins: a theoretical studyJ H Wu, C A ReynoldsJournal of Computer-Aided Molecular Design|May 18, 2000
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experimentsF Manetti, F Corelli, N Mongelli, et al.Pageof 265