CONFORMATIONAL ENERGY DOWNWARD DRIVER (CEDD) - CHARACTERIZATION AND CALIBRATION OF THE METHOD

A method has been developed that allows one to drive a molecule to con formations of lowest energy given the starting conformation, the ident ity of the rotatable bonds and the step size. This method has proved u seful in our hands in the drug design arena where it is frequently mor e important to get 'low-energy' conformers of a molecule that match so me other (e.g. pharmacophoric or enzyme pocket) requirements than to e xhaustively enumerate all possible low-energy conformations for each o f the molecules to be studied. The method has been shown to work in th e test cases studied to date. Furthermore, so far it has been shown to be sufficiently fast to be used for molecules containing up to 70 rot atable bonds.