The NIMH Psychoactive Drug Screening Program and Collaborative Drug Discovery Provide a Chemically Searchable GPCR Structure-Activity Relationship Database to the Entire Drug Discovery Community
October 15, 2008
Collaborative Drug Discovery, Inc. (CDD), in partnership with the NIMH Psychoactive Drug Screening Program (PDSP) directed by Dr. Bryan L. Roth at the University of North Carolina Chapel Hill, announced today that CDD’s web-based software now hosts the largest open-access chemical sub-structure and similarity searchable G-Protein Coupled Receptor (GPCR) Ki database. The PDSP Ki database of 47,312 inhibitor equilibrium dissociation constants (Ki values) for 699 receptor targets is now available as a structure searchable database in the CDD Web 2.0 collaborative research information system.
The PDSP Ki database is a unique resource in the public domain which provides information on the abilities of drugs to interact with an expanding number of molecular targets. The Ki database serves as a data warehouse for published and internally-derived Ki, or affinity, values for a large number of drugs and drug candidates at a growing number of G-protein coupled receptors, ion channels, transporters and enzymes.
“The PDSP Ki database web site, hosted by the University of North Carolina Medical Center, received about 1 million hits in the last year,” said Dr. Bryan Roth, PDSP Project Director and Professor of Pharmacology. This data is now available with chemical structure searching in the CDD system for everyone to view. Adds Dr. Roth, “The CDD Database is an extremely elegant platform. I highly recommend it for anyone generating drug discovery data.”
“It is a privilege to work with Dr. Bryan Roth to provide open access to the PDSP Ki data via the CDD platform,” said Dr. Barry Bunin, President of Collaborative Drug Discovery. “CDD provides the PDSP Ki data in a traditional structure/SAR mineable database combined with novel-to-the-world secure, collaborative public and private data integration capabilities. With ~40% of all small molecule drugs acting on GPCR targets, this will help the research community develop new drugs and better predict potential drug off target related side effects and likely drug-drug interferences.”
The PDSP Ki database joins 12 other publicly available data sources in the CDD system with chemical and biological data for over 40,000 compounds including:
- 1,700 FDA approved drugs with indications and sponsors
- Over 15,000 compounds with Malaria assay data from 5 public data sources
- More than 850 compounds with Tuberculosis antibacterial activity information
- A data set of almost 3,500 Natural Products and Derivatives
- 25,000+ compounds available for purchase
About the NIMH Psychoactive Drug Screening Program
The NIMH Psychoactive Drug Screening Program (PDSP) – http://pdsp.med.unc.edu – provides screening of novel psychoactive compounds for pharmacological and functional activity at cloned human or rodent CNS receptors, channels, and transporters as a contractor to National Institute of Mental Health (NIMH). Screening of compounds is provided to qualified academic investigators at no cost using assays for a large number of cloned human or rodent cDNAs for CNS receptors, channels and transporters, as well as functional assays to determine effects on second messenger systems, channel activity and transporter function. Ki values are calculated and registered to the PDSP database. Cloned receptors are also available at no cost to qualified investigators. For a list of current receptors/transporters go to http://pdsp.med.unc.edu/pdspw/clones.php.
For further information please contact
Barry Bunin, PhD
President & CEO
Collaborative Drug Discovery (CDD)
1818 Gilbreth Road, Suite 220
Burlingame, CA 94010
Bryan Roth, M.D., Ph.D.
University of North Carolina Chapel Hill
Department of Pharmacology School of Medicine
CB 7365, 8032 Burnett-Womack Building
Chapel Hill, NC 27599