Quantum chemical parameters in QSAR: what do I use when?

James P. Hickey

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USGS · 81449

Quantum chemical parameters in QSAR: what do I use when?

James P. Hickey

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Abstract

This chapter provides a brief overview of the numerous quantum chemical parameters that have been/are currently being used in quantitative structure activity relationships (QSAR), along with a representative bibliography. The parameters will be grouped according to their mechanistic interpretations, and representative biological and physical chemical applications will be mentioned. Parmater computation methods and the appropriate software are highlighted, as are sources for software.

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James P. Hickey. 1996. Quantum chemical parameters in QSAR: what do I use when?. https://pubs.usgs.gov/publication/81449

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