Information Theoretic Entropy for Molecular Classification: Oxadiazolamines as Potential Therapeutic Agents

Francisco      Torrens; Gloria      Castellano

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.

Keywords: Structure-activity relationship; SAR; virtual screening; equipartition conjecture; Information entropy; N-aryl-N-(3-aryl-1, 2, 4-oxadiazol-5-yl)amine derivative; periodic law; periodic property; periodic table.

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