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Quantitative measures of similarity between pharmacologically active compounds
Author(s) -
BowenJenkins Philippa E.,
Richards W. Graham
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300605
Subject(s) - computational chemistry , chemistry , similarity (geometry) , ab initio , series (stratigraphy) , valence (chemistry) , electron density , molecular orbital , valence electron , wave function , computation , electron , molecule , physics , atomic physics , quantum mechanics , mathematics , organic chemistry , computer science , algorithm , paleontology , artificial intelligence , image (mathematics) , biology
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 (CH 3 CH 2 CH 3 , CH 3 OCH 3 , and CH 3 SCH 3 ) 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.