Computer-aided drug discovery used in malaria investigation

Medicines for Malaria Venture (MMV) and Cresset Discovery Services will use computer-aided drug discovery in their collaboration effort to identify back-up compounds for a recently discovered molecule in MMV’s portfolio

David Bardsley, commercial director and head of Cresset Discovery Services, said: “Our experts in computational biology and computational chemistry are ideally placed to solve high impact problems in drug discovery such as the identification of back-up compounds. We’re delighted to be working in the fight against malaria.”

Martin Slater, director of Cresset Discovery Services, said: “The Cresset Discovery Services method is one of the most cost effective ways of providing a back-up series and represents an essential ‘insurance policy’ against late stage drug discovery failure.

“We will use the Forge molecular modeling software and the available SAR to deduce the most likely bioactive conformation of a recently discovered anti-malarial compound in MMV’s portfolio.

“The most representative active conformer will be used in a Blaze virtual screen against a database of several million available compounds. From the output of the screen we will select the chemotypes that have the highest probability of showing a similar activity to the target.

“The results will be diverse chemotypes that are suitable candidates for back-up compounds.”