QSAR Models: Human CYP450 Drug Metabolism and Kinetics

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: 4R44GM068164-02
Agency Tracking Number: GM068164
Amount: $411,379.00
Phase: Phase II
Program: SBIR
Awards Year: 2005
Solicitation Year: 2005
Solicitation Topic Code: N/A
Solicitation Number: PHS2005-2
Small Business Information
183 East Main Street, Suite 1428, Rochester, NY, 14604
DUNS: N/A
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 KURT ENSLEIN
 (585) 232-8160
 KENSLEIN@ENRES.COM
Business Contact
 KURT ENSLEIN
Phone: (585) 232-8160
Email: KENSLEIN@ENRES.COM
Research Institution
N/A
Abstract
DESCRIPTION (provided by applicant): The long-term objective of the proposed research is to provide computer-based tools to aid in the high-throughput screening of drug candidates, derived from combinatorial chemistry and similar techniques. The data for the QSAR models will be derived from human liver-based chromosome P450 enzymes. Three classes of models will be developed: 1. QSAR models for the estimation of Vmax and Km of various transformations. The Phase I application deals only with hydroxylation. 2. QSAR models for the estimation of probability of a compound being a substrate (or inhibitor) for a particular isozyme. The Phase I application deals only with CYP3A4. 3. QSAR models for intrinsic clearance, for various transformations. Again, the Phase I application deals only with hydroxylation. The data for the kinetic models will be derived from the literature; the data for the substrate probability models from a previously assembled database of enzyme-compound relationships. Statistical techniques will include stepwise and all-possible regressions, the kNN-QSAR program based on a nearest-neighbor algorithm, as well as well as regression based on adaptive splines.

* Information listed above is at the time of submission. *

Agency Micro-sites

SBA logo
Department of Agriculture logo
Department of Commerce logo
Department of Defense logo
Department of Education logo
Department of Energy logo
Department of Health and Human Services logo
Department of Homeland Security logo
Department of Transportation logo
Environmental Protection Agency logo
National Aeronautics and Space Administration logo
National Science Foundation logo
US Flag An Official Website of the United States Government