Porting Virtual Screening Applications

The classic process of drug discovery in particular is long and laborious. A chemical lead must first be found, often by computationally screening millions of chemical compounds against a target. Hundreds or even thousands of compounds must then be synthesised around this lead to try to identify one with the correct combination of properties to become a drug. This trial-and-error iterative process typically takes about five years, and if a new drug is discovered, the US FDA approval process then requires another five years of clinical trials. The parallel computing challenge is to speed up the screening and lead optimization process, thus reducing the time to find new drugs and increase the chance of saving lives.

In Scientific Computing World, Simon Krige discusses how GPUs are speeding up the screening and lead optimization process. Read the full article.



Simon Krige,
Software Developer