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Literature DB >> 12431058

A new approach to finding natural chemical structure classes.

Abstract

In modern drug discovery, large compound libraries need to be compared and the diversity of compound libraries needs to be analyzed. Classification algorithms are important tools for accomplishing these tasks. In this paper, a chemical structural scaffold based classification approach is reported. The goals of the approach are to find natural structure families from a large (millions of entries) compound library within a feasible time period and to view the library in two-dimensional data space using chemically meaningful methods.

Mesh：

Year: 2002 PMID： 12431058 DOI： 10.1021/jm010520k

Source DB: PubMed Journal: J Med Chem ISSN： 0022-2623 Impact factor: 7.446

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Cited

30 in total

1. Defining scaffold geometries for interacting with proteins: geometrical classification of secondary structure linking regions.

Authors: Tran T Tran; Christina Kulis; Steven M Long; Darryn Bryant; Peter Adams; Mark L Smythe
Journal: J Comput Aided Mol Des Date: 2010-09-23 Impact factor: 3.686

A new approach to finding natural chemical structure classes.

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