Software for Accurate Ligand-Protein Affinities

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: 4R44GM075350-02
Agency Tracking Number: GM075350
Amount: $1,980,530.00
Phase: Phase II
Program: SBIR
Awards Year: 2006
Solicitation Year: 2006
Solicitation Topic Code: N/A
Solicitation Number: PHS2006-2
Small Business Information
P.O. Box 2206, GERMANTOWN, MD, 20875
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 (240) 686-0565
Business Contact
Phone: (240) 686-0565
Research Institution
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.

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

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