LONDON - Protherics plc signed the first contract for its in silico screening technology DockCrunch, and said it is in discussions with a number of pharmaceutical partners over novel estrogen receptor modulators it has discovered using the technique.

Jin Li, company director of computer-aided molecular design, told BioWorld International, "Using the technology, we have come up with more compounds than we can follow up ourselves. We have found 21 molecules that were highly active when tested for estrogen receptor binding by an independent laboratory, and there are several distinctive chemical series.

"We are now talking to several companies about the possibility of collaboration to take them further. That's the power of this approach."

DockCrunch allows for the in silico screening of more than a million molecules a week, against known protein structures. Earlier this year, Protherics, based in Macclesfield, Cheshire, said it had used the system to pick out known estrogen receptor-binding drugs by computational prediction of binding energy.

Since then the company has analyzed all the other compounds that were highly ranked by the system. From this analysis, 37 compounds, none of which was known to bind to the estrogen receptor, were tested in the laboratory. Twenty-one of the 37 are highly active, and the company said they may prove useful in treating conditions including osteoporosis, heart disease and cancer.

Li said the technique is not only very powerful, but also is very cost-effective. "We screened over 1 million known chemicals against the estrogen receptor on the computer, but we only bought 37."

Protherics will provide the system as a service, screening for molecules that bind to protein structures provided by clients. It also intends to screen against structures in public databases.

"This a commercially and technically significant development," Li said. "Virtual screening can be applied to the large number of new targets emerging from genomics research, providing a faster, cost-effective tool for drug discovery."

CEO Andrew Heath said the company will aggressively exploit new targets thrown up by genomics and proteomics. "The true winners in the post-genomic era will be those who can rapidly convert new target information into new drugs. We have a very valuable tool to accelerate that process and we expect more collaborative deals in the near future."

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