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J Med Chem. 2006 Mar 23;49(6):1964-79.

Assessment of in vitro and in vivo activities in the National Cancer Institute's anticancer screen with respect to chemical structure, target specificity, and mechanism of action.

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Developmental Therapeutics Program, Screening Technologies Branch, Laboratory of Computational Technologies, National Cancer Institute-Frederick, Frederick, Maryland 21702, USA.


This paper examines two biological models of anticancer activity, cytotoxicity and hollow fiber (HF) activity, for chemotherapeutic agents evaluated as part of the National Cancer Institute's (NCI's) drug screening effort. Our analysis proposes strategies to globally assess compounds tested in the NCI's 60-cell (NCI60) in vitro anticancer screen in terms of structural features, biological activity, target specificity, and mechanism of action by data integration via our self-organizing maps of structural and biological response patterns. We have built statistical models to predict compound potency and HF activity based on physicochemical properties. Our results find that it is the combination of different structural properties that determines a compound's biological activity. A direct correlation is also found between compound potency and specificity, indicating that specific targeting, rather than promiscuous poisoning, gives rise to potency. Finally, we offer a strategy to exploit this relationship for future mining of novel anticancer candidates.

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