Sign In

Communications of the ACM

ACM TechNews

Molecular Landscaping


View as: Print Mobile App Share: Send by email Share on reddit Share on StumbleUpon Share on Hacker News Share on Tweeter Share on Facebook
A schematic of the BRD4 protein bound to one of 16 drugs based on the same tetrahydroquinoline scaffold (highlighted in magenta).

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
View Full Article

 

Abstracts Copyright © 2019 SmithBucklin, Washington, DC, USA


 

No entries found