Computer Program May Speed Drug Discovery

COLUMBUS, Ohio, April 19 (UPI) — Ohio State University scientists say they have developed a computerized technique that might speed the pharmaceutical industry’s discovery process.

OSU researchers said their findings can remove the trial-and-error period from drug design by using powerful computers to identify molecular structures that have the highest potential to serve as the basis for new medications.


The scientists, led by Assistant Professor Chenglong Li, said they developed a technique called multiple ligand simultaneous docking that uses computer simulations to identify molecular fragments that attach simultaneously to multiple hot spots on proteins.

“We use the massive computing power available to us to find only the good fragments and link them together,” Li said. He used two clusters of multiple computers — one in Ohio State’s College of Pharmacy and the other in the Ohio Supercomputer Center — to complete the simulations.

The results created an initial molecular template that can serve as a blueprint for later stages of the drug discovery process. Medicinal chemists can assemble synthetic molecules based on the computer models, which can then be tested for their effectiveness against a given disease condition in a variety of research environments.

The study that included graduate student Huameng Li is detailed in the early online edition of the Journal of Computational Chemistry.

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