How is FAH being used to implement computer-aided drug design?
The two critical issues in computational drug design is speed and accuracy. usually, one has to trade one for the other and use a computationally efficient method like docking, at the cost of some accuracy, or use a computationally demanding method like free energy calculations, but at the cost of low throughput. With distributed computing and a set of complementary methods (both docking and free energy calculations), we can have it both ways — with the goals of high throughput and high accuracy. Distributed computing is a key aspect to this, as it allows us to do calculations otherwise impossible.
