Work

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

Year: 2011

Type: article

Abstract: SUMMARY: 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. AVAILABILITY: http://chemutils.florida.scripps.edu/pcpromiscuity CONTACT: [email protected]

Source: Bioinformatics

DOI: 10.1093/bioinformatics/btr622

Authors: Stephanie A. Canny, Yasel Cruz, Mark R. Southern, Patrick R. Griffin

Institution: Scripps Research Institute

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: bronze

Funders: Thailand Science Research and Innovation, National Institute of Mental Health, National Institute on Drug Abuse

Awards: The Comprehensive Center for Chemical Probe Discovery and Optimization at Scripps, Development of GABABeta Receptor Compounds for Nicotine Dependence