Atom pairs as molecular features in structure-activity studies: definition and applications
摘要：
A simple type of substructure called an atom pair is defined in terms of the atomic environments of, and shortest path separations between, all pairs of atoms in the topological representation of a chemical structure. An algorithm is presented for computing atom pairs from such a representation. Two applications of atom pairs to structure-activity problems are described. In the first, a measure of similarity between compounds is defined, and the use of this measure in probing large databases of structures is discussed. In the second, a heuristic technique called trend vector analysis is described. The trend vector summarizes the correlation, within a set of structures, of the occurrence of atom pairs of different types with measured biological activity. These correlations can be used to estimate the biological activity of new compounds. A comparison of trend vector analysis with discriminant plane analysis is presented for one series of compounds.
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DOI：
10.1021/ci00046a002
被引量：
年份：
1985
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