QSAR Models: Human CYP450 Drug Metabolism and Kinetics

Award Information
Agency:
Department of Health and Human Services
Branch
n/a
Amount:
$103,924.00
Award Year:
2004
Program:
SBIR
Phase:
Phase I
Contract:
1R44GM068164-01A1
Agency Tracking Number:
GM068164
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
ENSLEIN RESEARCH, INC.
ENSLEIN RESEARCH, INC., 183 E MAIN ST, ROCHESTER, NY, 14604
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
KURT ENSLEIN
(585) 232-8160
KENSLEIN@ENRES.COM
Business Contact:
KURT ENSLEIN
(585) 232-8160
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.

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