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Molecular structure–biological activity relationships on the basis of quantum‐chemical calculations
Author(s) -
Sklenar Heinz,
Jäger Joachim
Publication year - 1979
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.560160306
Subject(s) - quantitative structure–activity relationship , taft equation , chemistry , computational chemistry , quantum chemical , valence (chemistry) , statistical physics , molecular descriptor , valence electron , quantum chemistry , electronic correlation , molecule , electron , physics , quantum mechanics , stereochemistry , organic chemistry , supramolecular chemistry , substituent
Detailed quantum‐chemical calculations by means of semiempirical all‐valence electrons methods and a generalized (multivariable) rank correlation analysis are the fundamentals of a novel strategy of search for QSAR within homologous series of compounds. The set of molecular parameters (describing the electronic and conformational properties as well as potential interactions of the drugs) is calculated theoretically. Owing to the rank correlation method, no linear model (like LFER ) for the dependence of the biological activity upon the molecular parameters is presumed. The computed correlation coefficients are valued by carefully determined levels of statistical significance. Significant correlations are used to predict unknown activities in terms of ranks relative to the basic sample.