1. Unilever Research Colworth, Colworth Park, Sharnbrook, Bedfordshire MK44 1LQ, U.K.
2. Department of Chemical and Process Engineering, University of Surrey, Guildford GU27XH, U.K.
3. University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States