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Quantitative measures of similarity between pharmacologically active compounds (1986)

Bowen-Jenkins, Philippa E. ; Richards, W. Graham

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 30 (1986), S. 763-768

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A theoretical measure of molecular similarity based on ab initio computations of electron density derived from molecular orbital wave functions is first applied to a model series (CH3CH2CH3, CH3OCH3, and CH3SCH3) and then to the rings in a series of prostaglandins and to some histamine H2 antagonists. Comparison in terms of valence electron density seems to be a good basis for structure-activity studies.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560300605

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