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Journal of Computer-Aided Molecular Design|September 19, 2003
In silico ADME/Tox: why models failTerry R Stouch, James R Kenyon, Stephen R Johnson, et al.Journal of Computer-Aided Molecular Design|September 19, 2003
On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling dataPaul J Lewi, Marc de Jonge, Frits Daeyaert, et al.Journal of Computer-Aided Molecular Design|September 19, 2003
The nature of topological parameters. II. The composition of topological parametersMarvin Charton, Barbara I ChartonJournal of Computer-Aided Molecular Design|September 19, 2003
Rational selection of training and test sets for the development of validated QSAR modelsAlexander Golbraikh, Min Shen, Zhiyan Xiao, et al.Journal of Computer-Aided Molecular Design|September 19, 2003
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regressionWalter Cedeño, Dimitris K AgrafiotisJournal of Computer-Aided Molecular Design|September 19, 2003
Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statisticsRobert D ClarkJournal of Computer-Aided Molecular Design|November 26, 2003
ANVAS: artificial neural variables adaptation system for descriptor selectionPaolo Mazzatorta, Marjan Vracko, Emilio BenfenatiJournal of Computer-Aided Molecular Design|November 26, 2003
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloidsNikolaus Stiefl, Gerhard Bringmann, Christian Rummey, et al.Journal of Computer-Aided Molecular Design|October 1, 1992
Ligand atom partial charges assignment for complementary electrostatic potentialsS L Chan, P L Chau, J M GoodmanJournal of Computer-Aided Molecular Design|January 2, 2004
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modelingRobin J Rosenfeld, David S Goodsell, Rabi A Musah, et al.Pageof 263