Knowing When To Give Up: Sensible Evaluation in Virtual Screening for Drug Discovery

Gwyn Skone

The role of computers in the search for new medicines is increasing, with pharmaceutical companies now heavily using chemical simulations to identify potential drug ingredients. This task - virtual screening - is time-consuming and repetitive, so it is ideal for computation. However, much of the software has been developed with the chemistry as the primary focus. We have been working, with support from InhibOx Ltd. (a Chemistry Department spin-out), to bring a computer science approach to the problem of docking molecules. This talk will discuss the background to the problem, the techniques we've been exploring, and the improvements seen so far.