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Software for Accurate Ligand-Protein Affinities

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
76306
Program Year/Program:
2006 / SBIR
Agency Tracking Number:
GM075350
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
VERACHEM, LLC
P.O. Box 2206 GERMANTOWN, MD -
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 2006
Title: Software for Accurate Ligand-Protein Affinities
Agency: HHS
Contract: 4R44GM075350-02
Award Amount: $1,980,527.00
 

Abstract:

DESCRIPTION (provided by applicant): Discovering a compound that will bind a protein therapeutic target with high affinity, while retaining favorable pharmacological properties, can be a time-consuming and expensive bottleneck in the drug-discovery process. Computational methods can speed this ligand discovery step, but are not yet reliable enough to circumvent extensive experimental testing, even in the favorable instance where the 3D structure of the protein is known. The central goal of this SBIR project is to develop and commercialize a new computational method for assessing the affinities of drug candidates for a protein target of known 3D structure, accounting efficiently for changes in translational, rotational and conformational entropy upon binding. This method will speed discovery of new medications to improve human health, and will generate substantial sales in the pharmaceutical and biotechnology industries, as well as from government and academic labs. During Phase I, we aim to demonstrate successful initial implementation of the method on a single computer and in parallel on a commodity compute cluster, and to show that it yields converged free energies in nontrivial test cases. We also aim to show that properly computed free energies can yield significantly different ligand rankings, relative to more elementary models.

Principal Investigator:

Michael J. Potter
2406860565
POTTERM@VERACHEM.COM

Business Contact:

Hillary Gilson
2406860565
hillary@veracgen.com
Small Business Information at Submission:

VERACHEM, LLC
P.O. Box 2206 GERMANTOWN, MD 20875

EIN/Tax ID: 522201914
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No