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PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem.

by: Stephanie A. Canny, Yasel Cruz, Mark R. Southern, Patrick R. Griffin
Bioinformatics (Oxford, England), Vol. 28, No. 1. (1 January 2012), pp. 140-141, doi:10.1093/bioinformatics/btr622  Key: citeulike:10027216

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Abstract

Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. http://chemutils.florida.scripps.edu/pcpromiscuity southern@scripps.edu


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