In-silico Screening for Anthrax Toxin Inhibitors

The screening phase of the Anthrax Research Project has been completed

The University of Oxford & United Devices is pleased to announce that as of 19th February 2002, the screening phase of the Anthrax Research Project has been completed, four weeks after the project was started.

Prompted by recent events and a heightened concern around the threat of anthrax, this project’s goal was to accelerate what is usually a time-consuming step in the lengthy drug discovery process. The project entailed presenting a key protein component of anthrax into the general rotation of the United Devices Member Community’s current virtual screening project, which works with the MetaProcessor platform over the Internet. This allowed UD Members to lend their computers in the screening of 3.57 billion molecules for suitability as a treatment for advanced-stage Anthrax.

Screening is only one step in a long drug discovery process that ultimately must move from the computational realm into the actual laboratory. The project used a 5-time redundancy rate for each molecule to ensure a high level of accuracy and quality. With the invaluable help of the UD Member Community, NFCR Centre for Computational Drug Design in the Department of Chemistry at the University of Oxford, and corporate sponsors Intel and Microsoft, the project was completed in a stunning 24 days.

Dr. Graham Richards, Chairman of the Chemistry Department at Oxford and the Director of the Centre for Computational Drug Design, called the results “unprecedented,” commenting, “Had we done this using traditional methods, it would have taken years instead of less than 4 weeks.”

Preliminary indications are that we have narrowed the original pool of 3.57 billion molecules down considerably, having identified over 300,000 crude unique hits in the course of the project. This significantly reduces the next phase of the discovery process, in which the ranked hits will be further refined and analyzed, accelerating the overall time to availability of a treatment.

“The realm of life sciences is in for a radical shift in its approach to drug discovery…”
--Graham Richards, Head of Computational Chemistry, University of Oxford

Some Members of the UD Community continued processing results over the weekend while initial results were verified.




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