Tolerance space and molecular similarity.
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.
Basak
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SC
Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
Grunwald
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GD
D000588:Amines / Q000737:chemistry* / Q000494:pharmacology; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006358:Hot Temperature; D008433:Mathematics; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry*; D012486:Salmonella typhimurium / Q000235:genetics; D013329:Structure-Activity Relationship
D000588:Amines; D009153:Mutagens