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, the authors identify the strategic fragment and describe it by suitable graph theoretical invariants. They 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 anti-tumor phenyldialkyltriazenes for which log(1/C) are known. By starting the search with an unsubstituted parent compound, in few steps they located 1-(4-NHCOCH3-Phenyl)-3,3-di-alkyltriazene as the most potent drug among those considered