Advanced computing is crucial to drug discovery efforts, researchers say. Advanced computing can simulate the binding of virtual proteins and ligands, like a lock and key, allowing chemists to screen vast pools of possible compounds faster than would ever be possible in the laboratory. Shown is a computer prediction of a novel inhibitor binding to the JNK substrate docking site on a protein.

Credit: Pengyu Ren, The University of Texas at Austin

Structure of benzamidine-bound trypsin and chemical structure of the trypsin ligands Ren and his colleagues studied (A-F).

Credit: Pengyu Ren, The University of Texas at Austin