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:
Our semiempirical method of calculating log P, which uses a linear combination of various combinations of descriptors based on the AM1-optimized geometry of the molecule, has been applied to a set of 38 substituted phenols and has been shown to be successful in providing a better quantitative structure-activity relationship (QSAR) than that of the Hansch-type approach in a study of the inhibitory activity of substituted phenols on Bacillus subtilis spore germination. This model shows that the calculated partition coefficient, the geometrical descriptors, and electronic effects are the major factors determining the biological activity. © 1994 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520714
