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Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark.

Abstract：

:We describe a new method, Compass, for predicting the biological activities of molecules based on the activities and three-dimensional structures of other molecules. The method improves on previous techniques by representing only the surface of molecules, by incorporating a nonlinear statistical method, and by automatically choosing conformations and alignments of molecules. We use a benchmark problem of steroid binding affinity prediction to compare the performance of the method with that of two previous systems: CoMFA and a molecular similarity method. Compass predicts steroid affinities substantially more accurately than the others, which represent the state of the art. We present experiments showing that the improved performance depends on each of the technical innovations.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Jain AN,Koile K,Chapman D

doi

10.1021/jm00041a010

subject

Has Abstract

pub_date

1994-07-22 00:00:00

pages

2315-27

issue

15

eissn

0022-2623

issn

1520-4804

journal_volume

37

pub_type

杂志文章

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