Simulating molecules at Merck Frosst.

Scientists at the Merck Frosst Centre for Therapeutic Research use computational chemistry methods to speed up the process of producing compounds with desirable properties. Molecules can be designed and visualized on a computer screen and docked into the active site on a virtual enzyme, before the mal compound is made. Computer simulations then allow the compound to be assessed virtually before spending the time and experimental resources to make it. The strong predictive ability of these methods has prompted considerable interest in the technique, and it is now applied routinely in many programs.

Christopher I. Bayly, MCIC, is a research fellow who heads the …