DIMACS WORKSHOP ON DRUG DESIGN - SEPTEMBER 21-22, 1995

Pat Toci toci at dimacs.rutgers.edu
Tue Sep 5 16:37:13 EST 1995



			   DIMACS Mini-Workshop on
		    MATHEMATICAL PROBLEMS IN DRUG DESIGN

	       Organized by I. D. Kuntz (kuntz at cgl.ucsf.edu)
	       and T. F. Havel (havel at ptolemy.med.harvard.edu)

			   September 21 - 22, 1995

	This workshop will be held  at  DIMACS  (Center  for  Discrete
	Mathematics  and  Theoretical  Computer Science, Busch Campus,
	Piscataway, CoRE Bldg., Rutgers University). It is part of the
	1995-1996  continuation of the DIMACS special year of Mathema-
	tical Support for Molecular Biology.

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			WORKSHOP DESCRIPTION

	The search for new drugs to combat disease is an  endeavor  of
	growing  importance, especially as organisms once thought con-
	quered begin to evolve immunity to  existing  compounds.   For
	many  years,  the chief strategy involved finding compounds by
	screening large numbers of naturally occurring  substances for
	activity.  The active compounds were then identified, and syn-
	thesized in hundreds or thousands of variations on their basic
	structure  until something acceptable was found. This is often
	described as the " shotgun" approach. Attempts to predict bio-
	logical  activity from chemical structure have led to a verit-
	able alchemy of correlations, which continue today  under  the
	name  of "quantitative structure activity relations", or QSAR.
	With the advent of reliable  methods  of  determining  spatial
	molecular  structure and inexpensive high-speed computers, the
	field of 3-D structure-based drug design was born.   To  date,
	however,  the lack of a simple and reliable method of predict-
	ing the binding affinity of a "ligand" to a "receptor" protein
	of known structure (molecular complementarity) has limited its
	success. More recently, methods based on "combinatorial  chem-
	istry"  and  "test-tube  evolution"  have been developed, that
	promise to make it possible to screen large  numbers  of  com-
	pounds  simultaneously  and/or systematically search for those
	with improved activity. In each of these  diverse  approaches,
	significant  computational  and  mathematical  problems  exist
	which limit their applicability and effectiveness. The purpose
	of this meeting is to acquaint pharmaceutical and computation-
	al chemists with the latest developments  in  such  fields  as
	discrete and computational geometry, statistics, data analysis
	and systems theory, which may prove applicable  to  the  above
	approaches,  while at the same time helping mathematicians and
	computer scientists to identify the relevant problems.

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			WORKSHOP PROGRAM

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.
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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.
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All speakers and attendees should mail, FAX or email
the following registration form to
Pat Toci (toci at 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.



                  DIMACS Workshop Registration Form
                        DIMACS Mini-Workshop on
                 Mathematical Problems in Drug Design
                         September 21-22, 1995

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