Aug. 18, 2006 – Accelrys is bringing in some high-powered scientific help to lend a hand on a new initiative designed to sharpen its software development expertise to work as a tool in the hands of nanobiology researchers. MIT chemical and biomedical engineering specialist Robert Langer has signed on to the scientific advisory board of Accelrys’ NanoBiology Initiative.

Accelrys has made a reputation for itself developing software programs that help drug researchers model complex development problems. Rather than undertake expensive studies that test how therapeutics may react under different circumstances or how a drug delivery system might work in practice, these software programs offer a less expensive alternative that helps researchers test their ideas in a virtual world.

“Our goal is to help people ask questions,” says Deepak Singh, the director of the nanobiology initiative, which got underway last April. “The NanoBiology Initiative combines life sciences with the materials science side. Our attempt is to get the two closer together.

“We looked at what kind of work people were doing in the nanobio area and identified drug delivery and biosensing/lab-on-a-chip diagnostics” as two key focuses. “In both cases there was a significant need for optimizing and understanding materials, on the molecular level to the nanoscale and higher.”

Right now, says Singh, when you go from a molecular level to a nanoscale level, there is often no software for researchers to examine the best ways to advance a diagnostic or drug delivery device.

Take, for example, a research project designing a biosensor, or a chip with a material on it used to detect a certain biomarker.

“How can you coat the surface of a chip with a specific material to detect whatever you want it to detect?” says Singh. “Say an antibody you want to bind to. What is the relative affinity to various biomarkers? We will be able to work on materials on the chip to make sure people are using the right materials.”

Another example in drug delivery: “One of these polymeric drug delivery systems, a polymer with the drug inside; we can load it with a drug and see how it diffuses into the membrane and the cell, and predict what is the best drug to use.”

Making those kinds of predictions accurately can save time and money in a research organization, two resources that are almost always in short supply.

“It allows you to really screen things and predict their properties up front,” adds Singh.

“We’ve done surveys of the chemical industry where they get $3 of ROI per dollar spent with software,” he adds. “Of course, there’s lead time and it improves efficiency, but you still have to build the product in the end.”

Reached at MIT, Langer was quick to note that he hasn’t come up to full speed on the program. That will happen this fall as he starts to tackle different projects after meeting with Accelrys. But he’s also quick to point out that these kinds of software modeling programs offer a range of assistance to researchers.

“There are all kinds of drug delivery issues: Getting nanoparticles to cancer cells, oral particles to the intestine, delivering liposomes to circulate longer in the body. All of those things are now done largely empirically. I could direct them to different problems where they could apply the technology.”

Langer — who served on an FDA expert advisory panel for seven years — notes that he published a paper just last April on working with nanoparticles and aptamers — peptide molecules that bind to target molecules. “It’s an optimization problem,” he says. You do not want to clog blood vessels. Two hundred nanometers or less is important for that. You also want a targeting molecule that enables them to go to the cell you want. It’s a major design issue. I could envision applying this with computers.”

Langer “wrote the book” on polymeric drug delivery, says Singh. And he’s joining an advisory board that already includes Leroy Hood, president of the Institute for Systems Biology.

“Dr. Hood is a strong believer that nano-based devices will push systems biology and pharmacogenomics (the development of new therapies based on genetic research) and so on with these chips. He advises us on the kind of systems and biomarkers they’re going after, to help develop the right software algorithm for materials.”

For now, those two experts will make up the whole of the advisory board, though Singh adds that new experts could be added later as they expand their work.