Tolerance Space and Molecular Similarity
Subhash C. Basak, Gregory D. Grunwald · SAR and QSAR in environmental research · 1995
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.