Tolerance space and molecular similarity

SAR and QSAR in Environmental Research
S C Basak, G D Grunwald

Abstract

Molecular similarity methods were used in selecting K nearest neighbors and in estimating mutagenicity of 95 aromatic amines and boiling points of a large set of over 2,900 compounds. Similarity is analyzed in terms of the concept of tolerance space. Specifically, the role of non-transitivity of the tolerance relation in estimating properties using similarity methods is examined.

Citations

Jan 5, 2002·Journal of Molecular Graphics & Modelling·B D Gute, S C Basak
May 1, 2001·SAR and QSAR in Environmental Research·B D GuteS C Basak
Oct 20, 2006·SAR and QSAR in Environmental Research·S C BasakB D Gute
Feb 8, 2000·Journal of Chemical Information and Computer Sciences·W Zheng, A Tropsha
Apr 13, 2000·Journal of Chemical Information and Computer Sciences·A Golbraikh
Jun 21, 2001·Journal of Chemical Information and Computer Sciences·S C BasakB D Gute
Jun 28, 2002·Journal of Chemical Information and Computer Sciences·Oleg A RaevskyOlga E Raevskaja
Jan 13, 2006·Molecular Diversity·Gleb D Perekhodtsev
May 18, 1999·Journal of Chemical Information and Computer Sciences·S C BasakS Ghatak
Jun 21, 2001·Journal of Chemical Information and Computer Sciences·A R KatritzkyU Maran

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