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Journal of Chemical Information and Computer Sciences|November 24, 2004
Application of machine learning to improve the results of high-throughput docking against the HIV-1 proteaseAnthony E Klon, Meir Glick, John W DaviesJournal of Chemical Information and Computer Sciences|January 27, 2004
Topological distance based 3D descriptors for use in QSAR and diversity analysisChristian T Klein, Dominik Kaiser, Gerhard EckerJournal of Chemical Information and Computer Sciences|January 27, 2004
Blood-brain barrier permeation models: discriminating between potential CNS and non-CNS drugs including P-glycoprotein substratesMarc Adenot, Roger LahanaJournal of Chemical Information and Computer Sciences|January 27, 2004
QSAR analysis of the toxicity of aromatic compounds to Chlorella vulgaris in a novel short-term assayTatiana I Netzeva, John C Dearden, Robert Edwards, et al.Journal of Chemical Information and Computer Sciences|May 25, 2004
Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignmentAnu J Tervo, Tommi H Nyrönen, Toni Rönkkö, et al.Journal of Chemical Information and Computer Sciences|May 25, 2004
Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithmJörg K Wegner, Holger Fröhlich, Andreas ZellJournal of Chemical Information and Computer Sciences|May 25, 2004
ESOL: estimating aqueous solubility directly from molecular structureJohn S DelaneyJournal of Chemical Information and Computer Sciences|May 25, 2004
Artificial neural networks and linear discriminant analysis: a valuable combination in the selection of new antibacterial compoundsMiguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J García-March, et al.Journal of Chemical Information and Computer Sciences|May 25, 2004
Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitorsEva M Krovat, Thierry LangerJournal of Chemical Information and Computer Sciences|May 25, 2004
Molecular design based on 3D pharmacophores. Applications to 5-HT7 receptorsAlban Lepailleur, Ronan Bureau, Stéphane Lemaître, et al.Pageof 132