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Automated Structure Determination of Protein-Ligand Complexes

Award Information
Agency: Department of Commerce
Branch: N/A
Contract: 485
Agency Tracking Number: 30891
Amount: $49,495.00
Phase: Phase I
Program: SBIR
Solicitation Topic Code: N/A
Solicitation Number: N/A
Solicitation Year: N/A
Award Year: 1995
Award Start Date (Proposal Award Date): N/A
Award End Date (Contract End Date): N/A
Small Business Information
16 New England Executive Park
Burlington, MA 01803
United States
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Dr. Andrew Howard
 Senior Scientist
 () -
Business Contact
Phone: () -
Research Institution

Soaking and co-crystallization experiments for studying the binding of potential drugs with proteins of known structure are a significant research function of crystallographic labs in pharmaceutical companies. Such experiments have two overriding characteristics: (a) the experiments are repetitive, and therefore become routine, and (b) numerous experiments are performed to acquire the desired information and understanding.

Our goal is to develop a software system that reduces human intervention 10-fold in all stages of structure determination for experiments involving isomorphous crystals. An important part of this proposal is the determination of appropriate criteria to measure quality during the process and to reject cases not meeting specifications controlled by the scientist. In Phase I, we propose to build a prototype, referred to hereafter as X-LIGAND, to process a series of soaking experiments. The functionality in this prototype is a superset of what is required to study mutant proteins, and so would establish the feasibility of automating that process as well.

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

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