Subject: Call for speakers: Computational chemistry in drug discovery: Are high information content calculations better than low information content calculations?

From: "Jennifer Miller" <[email-masked]>
Date: Wed, 19 Mar 2003 11:05:34 -0800

Symposium: Computational chemistry in drug discovery: Are high information content calculations better than low information content calculations?

Conference:       226th National ACS Meeting
		COMP Division
            	New York City, NY USA
            	September 7-11, 2003

Description:

In laboratories around the world, biologists carry out a variety of assays to determine the potency and selectivity of potential drug molecules. Each assay takes time to develop, validate and put into production. These assays range from high-throughput, low information content to low-throughput, high information content. The bottom line is that there is a wide variety of assays employed every day in drug discovery efforts and no single right answer for which assay to choose. One can view the various computational drug design methods from the same perspectives of "development time and cost" and "throughput vs. information". For example, we select (filter) compounds on the basis of their 2D graph, a process that is very high-throughput but arguably low information content. At the other extreme, we evaluate compounds using QM methods, or coupled QM/MM free energy calculations, that are very low-throughput yet high information content. Moreover, much like assay development, all of these methods take time to develop and validate (and, like assays there are "kits" available for purchase). While a direct comparison of the various approaches is difficult, this session encourages submissions from researchers who can present a perspective on the question: In drug discovery, are high information content calculations better than low information content calculations? Topics are not limited to the extremes of the methods, and talks are expected to include success stories as well as failures.

Organizer:  Jennifer L. Miller, Signature BioScience, [email-masked]

Deadline:   Abstracts for talks must be submitted to http://oasys.acs.org/oasys.htm by 01 May 2003.