Thursday, September 21, 1995: 9:00 - 9:30 am Welcome and Introduction. Fred Roberts, DIMACS Center. Tim Havel, Harvard Medical School. 9:30 - 10:20 am Mathematical Problems in Molecular Docking. Irwin D. Kuntz, Dept. of Pharmaceutical Chemistry, U.C.S.F., CA. 10:20 - 10:50 am Coffee break. 10:50 - 11:40 am Searching for Receptor Site Models by Controlled Resolution. Gordon M. Crippen, College of Pharmacy, Univ. of Michigan, Ann Arbor, MI. 12:00 - 1:30 pm Lunch. 1:30 - 2:20 pm Drug Discovery and Design Using Molecular Superpositions. Michael D. Miller, J. Christopher Culberson, Simon K. Kearsley and Kristine Prendergast, Merck Research, Rahway, NJ. 2:20 - 3:10 pm Sampling Conformational Hyperspace. Richard A. Dammkoehler (C.S. Dept., Washington Univ, St. Louis, MO). 3:10 - 3:30 pm Refreshment break. 3:30 - 4:20 pm Dealing with Flexible Molecules: Strategies for Searching Conformational Space in Gas Phase and in Enzyme Binding Sites. Colin McMartin & Wayne C. Guida, Ciba-Geigy Corp., Summit, NJ. 4:20 - 5:10 pm Charge and Dielectric Smoothing in the Solution of the Poisson-Boltzmann Equation and its Application to the Prediction of Bioavailability. Robert E. Bruccoleri, Jiri Novotny, Kim Sharp and Malcolm Davis, Bristol-Myers Squibb Pharm. Research Inst., Princeton, NJ (K.S. @ Johnson Research Found., Biochem. & Biophys., Univ. of Penn, Philadelphia). 5:10 - 6:00 pm Discussion and problem session. 6:30 - 8:30 pm Workshop dinner (informal). Friday, September 22, 1995: 8:30 - 9:20 am Embedding with a Rigid Substructure. Timothy F. Havel and Igor Najfeld, Biol. Chem. and Molec. Pharm., Harvard Medical School, Boston, MA. 9:20 - 10:10 am Series Design and Multivariate Modelling in Drug Design. Svante Wold, Inst. of Chemistry, Univ. of Umea, Umea, Sweden. 10:10 - 10:40 am Coffee break. 10:40 - 11:20 am Applications of Electrostatic and Steric Field Fitting to Problems in Molecular Similarity and Alignment. Marvin Waldman and Hong Li, BIOSYM/MSI, San Diego, CA. 11:20 - 12:10 am Representation and Manipulation of Surface Shape Descriptors. Dave Weininger, Daylight Chemical Information Systems, Irvine, CA. 12:10 - 1:40 pm Lunch. 1:40 - 2:20 pm Combinatorial Library Design and Analysis. Jeffrey M. Blaney, Chiron Corp., Emeryville, CA. 2:20 - 3:10 pm Genetic Algorithms in Ligand Docking and Design. Scott Dixon, Smith-Kline-Beecham, King of Prussia, PA. 3:10 - 3:40 pm Refreshment break. 3:40 - 5:00 pm Software demonstrations. ------------------------------------------------------------------------------- DIMACS thanks Biosym Tech, Ciba Geigy, Merck, National Center for Human Genome Research, the National Science Foundation, the New Jersey Commission on Science and Technology, Rutgers University, and Smith Kline Beecham. ------------------------------------------------------------------------------- All speakers and attendees should mail, FAX or email the following registration form to Pat Toci (toci@dimacs.rutgers.edu; FAX 908-445-5932). Information on accommodations and transportation to the meeting can be obtained through her also. There is neither a registration fee nor any travel support available for attendees. The talks will be given by the above invited speakers only; there is no poster session.