"Unbiased computational modeling allows us to do this in a computer, vastly expediting the process of discovering new treatments.

Bryan Roth, M.D., Ph.D., of the University of North Carolina (UNC) Chapel Hill, Brian Shoichet, Ph.D., and John Irwin, Ph.D., of the University of California San Francisco, and colleagues, report on their findings Feb. 6, 2019 in the journal Nature.

The study was supported, in part, by grants from NIMH, National Institute of General Medical Sciences (NIGMS), the NIH Common Fund, and National Institute of Neurological Disorders and Stroke (NINDS).

The NIH Common Fund's Illuminating the Druggable Genome (IDG) Program - launched in 2014 to catalyze research on proteins that are currently understudied and potential targets of therapeutic intervention - funded the docking library expansion.

Over the past few years, Roth, Shoichet, and colleagues have employed their virtual structure-based docking approach to uncover molecular secrets of an antipsychotic drug and LSD docked in their respective target receptors - and to create a designer painkiller that selectively targets brain analgesic circuitry without morphine's side effects.

Yet, hundreds-of-millions to billions of diverse molecules have remained inaccessible due to limitations of existing methods used to compile molecular libraries, say the researchers.

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