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Journal of Chemical Information and Computer Sciences|November 25, 2003
Modeling steric and electronic effects in 3D- and 4D-QSAR schemes: predicting benzoic pK(a) values and steroid CBG binding affinitiesJaroslaw Polanski, Andrzej BakJournal of Chemical Information and Computer Sciences|November 25, 2003
Using ensembles to classify compounds for drug discoveryJ Kevin Lanctot, Santosh Putta, Christian Lemmen, et al.Journal of Chemical Information and Computer Sciences|May 28, 2003
The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studiesJean-Loup Faulon, Donald P Visco, Ramdas S PophaleJournal of Chemical Information and Computer Sciences|May 28, 2003
Encoding of polycyclic Si-containing molecules for determining species uniqueness in automated mechanism generationHsi-Wu Wong, Xuegeng Li, Mark T Swihart, et al.Journal of Chemical Information and Computer Sciences|May 28, 2003
OptDesign: extending optimizable k-dissimilarity selection to combinatorial library designRobert D Clark, Julia Kar, Lakshmi Akella, et al.Journal of Chemical Information and Computer Sciences|May 28, 2003
Classification of inhibitors of protein tyrosine phosphatase 1B using molecular structure based descriptorsS J Patankar, P C JursJournal of Chemical Information and Computer Sciences|May 28, 2003
Similarity searching in databases of flexible 3D structures using smoothed bounded distance matricesJohn W Raymond, Peter WillettJournal of Chemical Information and Computer Sciences|May 28, 2003
Molecular shape diversity of combinatorial libraries: a prerequisite for broad bioactivityWolfgang H B Sauer, Matthias K SchwarzJournal of Chemical Information and Computer Sciences|May 28, 2003
An approach to comparative analysis of chromatographic fingerprints for assuring the quality of botanical drugsYiyu Cheng, Minjun Chen, Weida TongJournal of Chemical Information and Computer Sciences|September 23, 2003
Novel alignment method of small molecules using the Hopfield Neural NetworkMasamoto Arakawa, Kiyoshi Hasegawa, Kimito FunatsuPageof 132