Croatica Chemica Acta, Vol. 66 No. 1, 1993.
Original scientific paper
Application of the Average Molecular Electrostatic Field in Quantitative Structure-Activity Relationships
Tibor Balogh
; Theoretical Chemistry Group, Department of Chemistry, Eötvös University Budapest, P. O. Box 32, H-1518 Budapest 112, Hungary
Gábor Náray-Szabó
; Theoretical Chemistry Group, Department of Chemistry, Eötvös University Budapest, P. O. Box 32, H-1518 Budapest 112, Hungary
Abstract
It is proposed to use the average molecular electrostatic field, F, as a descriptor in quantitative structure-activity relationships. F is thought to be proportional to the hydration ability of the molecule with large and small values corresponding to strong and weak hydration, respectively. QSAR equations, containing F, the molecular surface and the Coulombic interaction energy with the enzyme are derived to estimate catalytic efficiencies of various substrates of point mutants of subtilisin and to predict inhibitory potencies of substituted s-triazine derivatives on chicken liver dihydrofolate reductase.
Keywords
Hrčak ID:
137099
URI
Publication date:
1.6.1993.
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