CORRELATION OF DYNAMIC MOLECULAR SHAPE WITH ACTIVITY

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: N/A
Agency Tracking Number: 1500
Amount: $500,000.00
Phase: Phase II
Program: SBIR
Awards Year: 1986
Solicitation Year: N/A
Solicitation Topic Code: N/A
Solicitation Number: N/A
Small Business Information
Tripos Associates Inc.
6548 Clayton Road, St. Louis, MO, 63117
DUNS: N/A
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Richard D. Cramer
 Vice President
 () -
Business Contact
Phone: () -
Research Institution
N/A
Abstract
IMPROVEMENTS IN CORRELATING BIOLOGICAL ACTIVITY WITH ITS MOST IMPORTANT DETERMINANT, MOLECULAR SHAPE, SHOULD IMPROVE THE EFFICIENCY OF DRUG DISCOVERY. A PARTICULARLY PROMISING METHOD OF SHAPE CORRELATION, "DYLOMMS", HAS BEEN APPLIED AT SK&F TO ELUCIDATE THE GABA UPTAKE RECEPTOR REQUIREMENTS. ITS KEY FEATURES ARE (A) REPRESENTATION OF DYNAMIC MOLECULAR SHAPE AS A POPULATION-WEIGHTED COMPOSITE OF, EFFECTIVELY, COARSE STERIC AND ELECTROSTATIC MAPS OF CONTRIBUTING CONFORMERS AND (B) USE OF PRINCIPAL COMPONENTS TO PERFORM THE DATA REDUCTION IMPLICITLY REQUIRED FOR SUCH AN UNDERDETERMINED PROBLEM AS SHAPE/ACTIVITY CORRELATION. IN PHASE I THE CRUDE CURRENT IMPLEMENTATION OF THIS METHOD WOULD BE CONVERTED INTO AN INTEGRATED, EXPORTABLE SYSTEM, INCORPORATING INTERACTIVE GRAPHICS. IN PHASE II THE APPROACH WOULD BE FURTHER EVALUATED BY APPLICATION TO OTHER SAR PROBLEMS.

* information listed above is at the time of submission.

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