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Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines.

Abstract：

:A novel method for quantitative structure-activity relationship (QSAR) analysis is presented. The method, which does not assume any particular functional form for the QSAR, develops nonlinear relationships between parameters describing a set of molecules and the activity of the molecules. For the QSAR of the inhibition of Escherichia coli dihydrofolate reductase by 2,4-diamino-5-(substituted benzyl)pyrimidines, the method compares favorably to other nonlinear methods. Cross-validation trials demonstrate that the predictive ability is as accurate as other methods, and the method is simpler and faster than neural network and machine-learning methods. Consequently, its implementation is much easier, and interpretation of the generated QSAR is more straightforward.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Hirst JD

doi

10.1021/jm960197z

subject

Has Abstract

pub_date

1996-08-30 00:00:00

pages

3526-32

issue

18

eissn

0022-2623

issn

1520-4804

pii

jm960197z

journal_volume

39

pub_type

杂志文章

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