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Receptor surface models. 2. Application to quantitative structure-activity relationships studies.

Abstract：

:A new technique for using receptor surface models in quantitative structure-activity relationship (QSAR) analysis is described. Receptor surface models provide compact, quantitative descriptors which capture three-dimensional information about putative receptor/ligand interactions. Receptor surface models can be constructed quickly, which allows the construction of multiple plausible models; a variable selection technique such as genetic function approximation (GFA) can then be used to suggest which receptor surface models provide the most valuable descriptors for QSAR. Advantages of this approach are shown by applying it against two previously-published and well-studied QSAR data sets. Our results indicate that the approach can model data as effectively as established 3D-QSAR techniques.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Hahn M,Rogers D

doi

10.1021/jm00012a008

subject

Has Abstract

pub_date

1995-06-09 00:00:00

pages

2091-102

issue

12

eissn

0022-2623

issn

1520-4804

journal_volume

38

pub_type

杂志文章

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