MOLECULAR SIMILARITY FROM ATOMIC ELECTROSTATIC MULTIPOLE COMPARISONS - APPLICATION TO ANTI-HIV DRUGS

A procedure is presented for the rapid calculation of the similarity b etween a pair of molecules based on atomic electrostatic multipole com parison. The multipoles are derived from semiempirical SCF wave functi ons, and the results obtained compare favorably with ab initio results . The method is illustrated by correlating the similarity and anti-HIV -1 activity of a series of azo compounds. Some generalizations are pre sented on the structure-activity relationships which are based on the atomic multipole distribution in the azo compounds.