Quantum cheminformatics: An oxymoron? Part II

Clark T (2001)


Publication Status: Published

Publication Type: Conference contribution

Publication year: 2001

Publisher: Prous Science

City/Town: Barcelona

Pages Range: 29-40

Abstract

Semiempirical molecular orbital calculations are fast and accurate enough to be used for complete databases of several hundred thousand compounds. They provide detailed information about the electrostatic and polarizability properties of the molecules that in turn allow us to construct reliable models for physical properties and biological activity because these rely on being able to describe the intermolecular interactions well. In this paper, techniques are described in which the electrostatic and polarizability data calculated from semiempirical MO-theory are used to construct an index of drug-fitness and for quantitative structure-activity relationship techniques that are suitable for high quality quantitative high throughput virtual screening on large databases.

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How to cite

APA:

Clark, T. (2001). Quantum cheminformatics: An oxymoron? Part II. In H.D. Höltje and W. Sippl (Eds.), (pp. 29-40). Barcelona: Prous Science.

MLA:

Clark, Timothy. "Quantum cheminformatics: An oxymoron? Part II." Ed. H.D. Höltje and W. Sippl, Barcelona: Prous Science, 2001. 29-40.

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