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Measuring molecular similarity and diversity: total pharmacophore diversity.

Abstract：

:A novel method, total pharmacophore diversity (ToPD), based on known pharmacophore features for numerically defining molecular similarity or diversity is described. The method captures the 3D shape and functionality of molecules by the analysis of relevant intramolecular distances to generate a short and descriptive pharmacophoric fingerprint for each molecule. The ToPD fingerprints can then be used in diversity analysis, clustering, or database searching. Conformational sampling is carried out when needed by the means of molecular dynamics. Our results show that ToPD outperforms a traditional 2D fingerprint technique in all test cases.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Makara GM

doi

10.1021/jm010036h

keywords:

subject

Has Abstract

pub_date

2001-10-25 00:00:00

pages

3563-71

issue

22

eissn

0022-2623

issn

1520-4804

pii

jm010036h

journal_volume

44

pub_type

杂志文章

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