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Drug Discovery through Molecular Matchmaking at TACC

Researchers are using TACC supercomputers to target a small group of molecules for therapeutic use, saving significant time and money. As described in the February 2012 edition of the Journal of Structural Biology, the process uses information from electron microscopy and knowledge about drug binding to create 3D models and to simulate the interactions of drug molecules with the target site.

More and more, they’re moving into the computational drug screening arena, and more and more it’s teams of people working together,” said Chandrajit Bajaj, professor of computer science at The University of Texas at Austin. “The biophysicist, the biochemist and the synthetic chemist are sitting together with the computational expert, and they say it’s giving them clues as to what they should be doing next.”

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