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QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

Abstract:

We establish pbkp_redictive Quantitative Structure-Activity Relationships for exploring the relationship between the structures of a new emerging family of small triphenylmethyl-containing molecules and their cell anti-proliferative activities against the human melanoma cell lines SK-MEL-5 and UACC-62 in cell culture. In this way, we provide descriptive models of the increasing number of reported structure-activity studies, in order to assist the further optimization and development of anticancer agents posing the triphenylmethyl pharmacophore. We appropriately represent the molecular structures by means of descriptors derived from Dragon, Recon, and CORAL programs, while the pbkp_redictive power of the QSAR are checked through the Cross Validation technique and also by leaving some compounds as part of an external test set. © 2011 Elsevier B.V.