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CORRELATION OF DYNAMIC MOLECULAR SHAPE WITH ACTIVITY

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
1500
Program Year/Program:
1986 / SBIR
Agency Tracking Number:
1500
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Tripos, Inc.
Tripos, Inc. 1699 S Hanley Rd Saint Louis, MO 63144
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 1986
Title: CORRELATION OF DYNAMIC MOLECULAR SHAPE WITH ACTIVITY
Agency: HHS
Contract: N/A
Award Amount: $500,000.00
 

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.

Principal Investigator:

Richard D. Cramer
Vice President
0

Business Contact:

Small Business Information at Submission:

Tripos Associates Inc.
6548 Clayton Road St. Louis, MO 63117

EIN/Tax ID:
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No