Team deploys ‘ultra-large’ virtual drug-screening system

A research team reported in today’s issue of Nature that it has launched a computational system that can screen 170 million make-on-demand compounds against biological targets.

The work was overseen by Bryan Roth of the University of North Carolina at Chapel Hill and Brian Shoichet and John Irwin at the University of California, San Francisco. (Shoichet won the ASBMB’s 2017 DeLano Award for Computational Biosciences.)

The authors have made the library freely available to researchers.

In addition, as David E. Gloriam explains in a commentary accompanying the paper, “The authors went on to synthesize the top-scoring compounds that had not previously been identified as ligands, as well as some analogues of these compounds. Many of these were found to be pharmacologically active in assays.”

See the paper for yourself.

Below is a short video of Shoichet describing his work.


And here’s the talk he gave at the ASBMB annual meeting.

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