用于选择结构多样化合物集的基于差异的算法。

Dissimilarity-based algorithms for selecting structurally diverse sets of compounds.

作者信息

Willett P

机构信息

Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, United Kingdom.

出版信息

J Comput Biol. 1999 Fall-Winter;6(3-4):447-57. doi: 10.1089/106652799318382.

DOI:10.1089/106652799318382

PMID:10582578

Abstract

This paper commences with a brief introduction to modern techniques for the computational analysis of molecular diversity and the design of combinatorial libraries. It then reviews dissimilarity-based algorithms for the selection of structurally diverse sets of compounds in chemical databases. Procedures are described for selecting a diverse subset of an entire database, and for selecting diverse combinatorial libraries using both reagent-based and product-based selection.

摘要

本文首先简要介绍了用于分子多样性计算分析和组合文库设计的现代技术。然后回顾了基于差异的算法，用于在化学数据库中选择结构多样的化合物集。描述了从整个数据库中选择不同子集的程序，以及使用基于试剂和基于产物的选择来选择不同组合文库的程序。