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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

Wednesday, October 15, 2008 General News
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BURLINGAME, Calif. and CHAPEL HILL, N.C., Oct. 14 Collaborative Drug Discovery, Inc. (CDD), in partnership with the NIMHPsychoactive Drug Screening Program (PDSP) directed by Dr. Bryan L. Roth atthe University of North Carolina Chapel Hill, announced today that CDD'sweb-based software now hosts the largest open-access chemical sub-structureand similarity searchable G-Protein Coupled Receptor (GPCR) Ki database. ThePDSP Ki database of 47,312 inhibitor equilibrium dissociation constants (Kivalues) for 699 receptor targets is now available as a structure searchabledatabase in the CDD Web 2.0 collaborative research information system.
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The PDSP Ki database is a unique resource in the public domain whichprovides information on the abilities of drugs to interact with an expandingnumber of molecular targets. The Ki database serves as a data warehouse forpublished and internally-derived Ki, or affinity, values for a large number ofdrugs and drug candidates at a growing number of G-protein coupled receptors,ion channels, transporters and enzymes.
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"The PDSP Ki database web site, hosted by the University of North CarolinaMedical Center, received about 1 million hits in the last year," said Dr.Bryan Roth, PDSP Project Director and Professor of Pharmacology. This data isnow available with chemical structure searching in the CDD system for everyoneto view. Adds Dr. Roth, "The CDD Database is an extremely elegant platform. Ihighly recommend it for anyone generating drug discovery data."

"It is a privilege to work with Dr. Bryan Roth to provide open access tothe PDSP Ki data via the CDD platform," said Dr. Barry Bunin, President ofCollaborative Drug Discovery. "CDD provides the PDSP Ki data in a traditionalstructure/SAR mineable database combined with novel-to-the-world secure,collaborative public and private data integration capabilities. With ~40% ofall small molecule drugs acting on GPCR targets, this will help the researchcommunity develop new drugs and better predict potential drug off targetrelated side effects and likely drug-drug interferences."

The PDSP Ki database joins 12 other publicly available data sources in theCDD system with chemical and biological data for over 40,000 compoundsincluding:

About Collaborative Drug Discovery, Inc.

Collaborative Drug Discovery, Inc. (CDD) --http://www.collaborativedrug.com -- provides web-based software that organizespreclinical research data to help scientists advance new drug candidates moreeffectively. The CDD database enables scientists to "archive, mine, andcollaborate"(R) around preclinical chemical and biological drug discovery datathrough a web-based interface. The software helps distributed research groupsto safely store and intelligently analyze small molecule, enzyme, cell andanimal bioactivity data accumulated from both low-throughput andhigh-throughput screens. Unique collaboration features and CDD'scommunity-oriented approach help unite globally dispersed humanitarian effortsagainst neglected infectious diseases. Similar collaborative strategies arealso rapidly gaining prominence in the commercial arena. CDD offers itsindustrial-strength database software at a price affordable to academiclaboratories, research foundations, and small companies.

About the NIMH Psychoactive Drug Screening Program

The NIMH Psychoactive Drug Screening Program (PDSP) --http://pdsp.med.unc.edu -- provides screening of novel psychoactive compoundsfor pharmacological and functional activity at cloned human or rodent CNSreceptors, channels, and transporters as a contractor to National Institute ofMental Health (NIMH). Screening of compounds is provided to qualified academicinvestigators at no cost using assays for a large number of cloned human orrodent cDNAs for CNS receptors, channels and transporters, as well asfunctional assays to determine effects on second messenger systems, channelactivity and transporter function. Ki values are calculated and registered tothe PDSP database. Cloned receptors are also available at no cost to qualifiedinvestigators. For a list of current receptors/transporters go tohttp://pdsp.med.unc.edu/pdspw/clones.php.-- 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 plus compounds available for purchase

SOURCE Collaborative Drug Discovery, Inc.
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