title: Information theoretic entropy for molecular classification: oxadiazolamines as potential therapeutic agents.
abstract: In this review we present algorithms for classification and taxonomy based on information entropy, followed by structure-activity relationship (SAR) models for the inhibition of human prostate carcinoma cell line DU-145 by 26 derivatives of N-aryl-N-(3-aryl-1,2,4-oxadiazol-5-yl)amines (NNAs). The NNAs are classified using two characteristic chemical properties based on different regions of the molecules. A table of periodic properties of inhibitors of DU-145 human prostate carcinoma cell line is obtained based on structural features from the amine moiety and from the oxadiazole ring. Inhibitors in the same group and period of the periodic table are predicted to have highly similar properties, and those located only in the same group will present moderate similarity. The results of a virtual screening campaign are presented.
authors.affiliation: Institut Universitari de Ciencia Molecular, Universitat de Valencia, Edifici d'Instituts de Paterna, PO Box 22085, E-46071 Valencia, Spain. francisco.torrens@uv.es
authors.forename: Francisco
authors.initials: F
authors.lastname: Torrens
authors.forename: Gloria
authors.initials: G
authors.lastname: Castellano
mesh_terms: D000465:Algorithms; D000588:Amines / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D045744:Cell Line, Tumor; D019277:Entropy; D006801:Humans; D008297:Male; D010069:Oxadiazoles / Q000737:chemistry* / Q000494:pharmacology*; D011467:Prostate / Q000187:drug effects* / Q000473:pathology; D011471:Prostatic Neoplasms / Q000188:drug therapy* / Q000473:pathology; D013329:Structure-Activity Relationship
chemical_list: D000588:Amines; D000970:Antineoplastic Agents; D010069:Oxadiazoles