Computational Techniques for Diversity Analysis and Compound Classification

D.   B.   Kitchen; F.   L.   Stahura; J.      Bajorath

doi:10.2174/1389557043402982

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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Mini-Reviews in Medicinal Chemistry

Title: Computational Techniques for Diversity Analysis and Compound Classification

Volume: 4 Issue: 10

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

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

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.

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Kitchen B. D., Stahura L. F. and Bajorath J., Computational Techniques for Diversity Analysis and Compound Classification, Mini-Reviews in Medicinal Chemistry 2004; 4 (10) . https://dx.doi.org/10.2174/1389557043402982