In Silico Screening for Biothreat Countermeasures

Award Information
Agency:
Department of Defense
Branch
Office for Chemical and Biological Defense
Amount:
$69,353.00
Award Year:
2005
Program:
SBIR
Phase:
Phase I
Contract:
W911NF-05-C-0063
Award Id:
74247
Agency Tracking Number:
C051-106-0204
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
200 Innovation Blvd, Suite 261, State College, PA, 16803
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
172210572
Principal Investigator:
Lance Westerhoff
Chief Software Engineer
(814) 235-6908
lance@quantumbioinc.com
Business Contact:
Kevin Harter
Chief Executive Officer
(717) 635-2107
kevin@quantumbioinc.com
Research Institute:
n/a
Abstract
The current state of the art of in silico drug discovery or computer aided drug discovery relies almost exclusively on molecular mechanics force fields, such as AMBER and CHARMM, and empirical potentials. It is well known that while these approaches are excellent for certain applications, they have thus far proven less then satisfactory for thorough understanding the interactions of enzyme-inhibitor systems when used in Ki or IC50 prediction and best pose selection. To address this issue, in the first part of the proposed research, we will utilize our linear scaling, quantum mechanics algorithm and collaborate with our industrial partners to further research, develop, and validate a quantum mechanics-based score function, called QMScore, capable of predicting Ki and binding modes to the levels of accuracy required by the in silico drug discovery world. In the second part of the project, we utilize a knowledge management and artificial intelligence platform to aide in the usability of this advanced methodology by researching the relationships between structure and QM convergence - the ultimate goal being the development of an intelligent and adaptive system for drug discovery.

* information listed above is at the time of submission.

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