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QSAR Models: Human CYP450 Drug Metabolism and Kinetics

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
71628
Program Year/Program:
2005 / SBIR
Agency Tracking Number:
GM068164
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Enslein Research, Inc.
183 East Main Street Suite 1428 Rochester, NY 14604
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 2005
Title: QSAR Models: Human CYP450 Drug Metabolism and Kinetics
Agency: HHS
Contract: 4R44GM068164-02
Award Amount: $411,379.00
 

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.

Principal Investigator:

Kurt N. Enslein
5852328160
KENSLEIN@ENRES.COM

Business Contact:

Kurt Enslein
5852328160
KENSLEIN@ENRES.COM
Small Business Information at Submission:

Enslein Research, Inc.
183 East Main Street Suite 1428 Rochester, NY 14604

EIN/Tax ID: 161555339
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No