Communications of the ACM
Molecular Landscaping
Researchers at the U.S. Department of Energy's Brookhaven National Laboratory and Rutgers University pursuing drug candidates are using supercomputing to differentiate candidate molecules' protein-binding ability.
Credit: Brookhaven National Laboratory
Researchers at the U.S. Department of Energy's Brookhaven National Laboratory (BNL) and Rutgers University are pursuing promising drug candidates via supercomputing to differentiate candidate molecules' protein-binding ability.
BNL's Shantenu Jha said, "Think of this as trying to explore a very large, open landscape to try to find where you might be able to get the best drug candidate."
The researchers employed algorithms to predict binding affinity, and introduced simplified versions in a high-throughput binding affinity calculator framework.
The team used this system in several supercomputers to successfully differentiate the binding capabilities of 16 drug candidates.
From Brookhaven National Laboratory
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Abstracts Copyright © 2019 SmithBucklin, Washington, DC, USA
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