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Journal of Chemical Information and Computer Sciences|January 28, 2003
Soft computing in the design of nontoxic chemicalsLes Sztandera, Mendel Trachtman, Charles Bock, et al.Journal of Chemical Information and Computer Sciences|January 28, 2003
Design and analysis of a combinatorial library of HEPT analogues: comparison of selection methodologies and inspection of the actually covered chemical spaceRosalia Pascual, Marta Mateu, Johann Gasteiger, et al.Journal of Chemical Information and Computer Sciences|January 28, 2003
Parametrization strategy for the MolFESD concept: quantitative surface representation of local hydrophobicityRobert Jäger, Stefan M Kast, Jürgen BrickmannJournal of Chemical Information and Computer Sciences|March 26, 2003
A geodesic framework for analyzing molecular similaritiesDimitris K Agrafiotis, Huafeng XuJournal of Chemical Information and Computer Sciences|March 26, 2003
A new approach of evaluating bond dissociation energy from eigenvalue of bonding orbital-connection matrix for C-C and C-H bonds in alkaneChenzhong Cao, Hua YuanJournal of Chemical Information and Computer Sciences|March 26, 2003
Nanotubes: number of Kekulé structures and aromaticityIstván Lukovits, Ante Graovac, Erika Kálmán, et al.Journal of Chemical Information and Computer Sciences|March 26, 2003
Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces--a benchmark for neighborhood behavior assessment of different in silico similarity metricsDragos Horvath, Catherine JeandenansJournal of Chemical Information and Computer Sciences|January 1, 1992
Hausdorff dimension as a quantification of local roughness of protein surfacesC D Zachmann, J BrickmannJournal of Chemical Information and Computer Sciences|November 25, 2003
Spline-fitting with a genetic algorithm: a method for developing classification structure-activity relationshipsJeffrey J Sutherland, Lee A O'Brien, Donald F WeaverJournal of Chemical Information and Computer Sciences|November 25, 2003
Random forest: a classification and regression tool for compound classification and QSAR modelingVladimir Svetnik, Andy Liaw, Christopher Tong, et al.Pageof 132