DivCalc: A Utility for Diversity Analysis and Compound Sampling

Molecules

关键词: Diversity;    dissimilarity;    software;    combinatorial chemistry;    HTS;    DISSIM;   

DOI  :  10.3390/70800657

来源: mdpi

【 摘 要 】

Diversity, in the form of genetic diversity, chemical diversity etc, is a very important concept in several areas of scientific research, and calculation of diversity is one of the most important considerations in pre-clinical drug discovery research and, in particular, in design of diverse chemical libraries for combinatorial chemistry and compound selection for High Throughput Screening (HTS). DivCalc is a Windows^TM based software that implements a previously published method of diversity calculation [1]. This facilitates sampling of a given data matrix to obtain the most diverse compounds that span the entire descriptor space.

【 授权许可】

Unknown   
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