QSAR OF CATECHOL ANALOGS AGAINST MALIGNANT-MELANOMA USING FINGERPRINTDESCRIPTORS

PC GUHA [1] and CATALYST (TM) [2] software system of drug design have been used in QSAR of catechol antimelanoma analogs. GUHA is acronym fo r General Unary Hypotheses Automaton. Pharmacophoric hypotheses were g enerated by the GUHA method on the basis of structure-activity data. T he structures of 37 antimelanoma catechol analogs were encoded by the fingerprint descriptors and the compounds were classified into five cl asses according to their therapeutic activity. The results of PC GUHA confirm the experience that therapeutic activity of catechol analogs a gainst malignant melanoma can be explained by structural characteristi cs of the benzene ring substituent containing hydrogen bond accepters (free amino and/or carboxyl groups). The pattern of the hydroxyl subst ituents on the benzene ring is also important, because the hypotheses concerning the presence of two hydroxyls in ortho position confirm the term catechol analogs against malignant melanoma.