Computational techniques for diversity analysis and compound classification.

D B Kitchen; F L Stahura; J Bajorath

doi:10.2174/1389557043402982

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Computational techniques for diversity analysis and compound classification.

D B Kitchen·F L Stahura·J Bajorath

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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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Cluster Analysis Combinatorial Chemistry Techniques Computer-Aided Design Drug Design Neural Networks, Computer Pharmaceutical Preparations Quantitative Structure-Activity Relationship Comparative Study Journal Article Review

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D B Kitchen, F L Stahura, J Bajorath. 2004. Computational techniques for diversity analysis and compound classification.. https://doi.org/10.2174/1389557043402982

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