Tolerance space and molecular similarity |
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Authors: | SC Basak GD Grunwald |
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Affiliation: | Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA. |
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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. |
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