FAST AND ACCURATE PREDICTIONS OF RELATIVE BINDING-ENERGIES

We report on the development of a fast, empirical method for estimatin g the binding affinity of protein-ligand complexes. The method is of c omparable accuracy to existing empirical methods, but uses fewer param eters. We also report on experiments, using a combined quantum mechani cal/molecular mechanical (QM/MM) approach, applied to a dataset of the rmolysin inhibitors, with improved performance. (C) 1997 Elsevier Scie nce B.V.