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Mini Rev Med Chem. 2004 Dec;4(10):1029-39.

Computational techniques for diversity analysis and compound classification.

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  • 1Department of Computer-Aided Drug Discovery, Albany Molecular Research, Inc. (AMRI), 21 Corporate Circle, Albany, NY 12212-5098, USA.


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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