Short communication: QSAR of Catechol Analogs Against Malignant Melanoma Using Fingerprint Descriptors
Jaroslava Hálová, Oldrich Strouf, Přemysl Žák, Anna Sochozová, Noritaka Uchida, Tomoaki Yuzuri, Kazuhisa Sakakibara, Minoru Hirota · Quantitative Structure-Activity Relationships · 1998
PC GUHA [1] and CATALYSTTM; [2] software system of drug design have been used in QSAR of catechol antimelanoma analogs. GUHA is acronym for General Unary Hypotheses Automaton. Pharmacophoric hypotheses were generated by the GUHA method on the basis of structure–activity data. The structures of 37 antimelanoma catechol analogs were encoded by the fingerprint descriptors and the compounds were classified into five classes according to their therapeutic activity. The results of PC GUHA confirm the experience that therapeutic activity of catechol analogs against malignant melanoma can be explained by structural characteristics of the benzene ring substituent containing hydrogen bond acceptors (free amino and/or carboxyl groups). The pattern of the hydroxyl substituents 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.