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Easy-to-use modeling software could help materials scientists do the same thing. The director of the Accelrys project, Deepak Singh, says his goal is for people – not experts in biology or materials science – to be able to simply say, “Here’s my material, here’s my drug. Give me a report.”

Another scientific advisor on the project, MIT chemical engineer Robert Langer, says that the software could potentially speed up the development of new materials for biological applications, by helping researchers make more intelligent decisions early in the design process. Langer says the software itself could help researchers identify experiments that would better predict the toxicity of nanomaterials, for example.

But the software won’t be a panacea, caution some experts. One limiting factor could be the speed of computers. Researchers already know quite a lot about chemical interactions in the body, and Michigan’s Baker is concerned that Accelrys has overestimated the power of algorithms to simplify these interactions and still turn out meaningful results. Baker says the bottleneck now is the hardware, not the software.

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