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
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 (585) 232-8160
Business Contact
Phone: (585) 232-8160
Research Institution
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. *

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