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Graph theoretical approach to structure-activity studies: search for optimal antitumor compounds.

An approach based on graph theoretical methods for searching the most potent drug among numerous candidate structures is outlined. First, we identify the strategic fragment and describe it by suitable graph theoretical invariants. We have adopted path numbers derived from suitably weighted bonds as basic invariants. Similarity among structures is quantitatively derived from similarity and differences in atomic path numbers for the strategic fragment. The approach is illustrated on a selection of antitumor phenyldialkyltriazenes for which log(1/C) are known. By starting the search with an unsubstituted parent compound, in few steps we located 1-(4-NHCOCH3-Phenyl)-3,3-dialkyltriazene as the most potent drug among those considered.