DIMACS Mini-Workshop on the Mathematics of Drug Discovery: Program

Anticipated program of Workshop.

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
                        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
                        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
                        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
                        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.

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Document last modified on September 6, 1995