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Mini-Reviews in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1389-5575
ISSN (Online): 1875-5607

Computational Techniques for Diversity Analysis and Compound Classification

Author(s): D. B. Kitchen, F. L. Stahura and J. Bajorath

Volume 4, Issue 10, 2004

Page: [1029 - 1039] Pages: 11

DOI: 10.2174/1389557043402982

Price: $65

Abstract

Molecular similarity and diversity analysis has played a significant role in computer-aided drug discovery for more than a decade. Compound classification methods have also become increasingly important for the design and organization of compound databases and in silico screening. Here we review these related methodologies and discuss selected applications.

Keywords: molecular similarity, molecular diversity, chemical descriptors, compound libraries, bioactive molecules, druglikeness, clustering, partitioning


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