1. OpenEye Scientific Software, Inc., Santa Fe, New Mexico 87508, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143, Department of Chemistry, University of Western Ontario, London, Ontario, Canada N6A 5B7, Department of Chemistry, Stanford University, Stanford, California 94305, and Merck Frosst Canada Ltd., 16711 TransCanada Highway, Kirkland, Quebec, Canada H9H 3L1