CORRELATION OF DYNAMIC MOLECULAR SHAPE WITH ACTIVITY

Award Information
Agency:
Department of Health and Human Services
Branch
n/a
Amount:
$500,000.00
Award Year:
1986
Program:
SBIR
Phase:
Phase II
Contract:
n/a
Agency Tracking Number:
1500
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
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
Richard D. Cramer
Vice President
() -
Business Contact:
() -
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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