Subject: CCL: ANN: virtual lecture on Automatic Virtual Screening Systems

From: "E.L. Willighagen" <egonw/at/sci.kun.nl>
Date: Wed, 24 Mar 2004 09:16:23 +0100

Dear CCL members,

We are pleased to present the following seminar with audio on the eCheminfo
Hub which is available for viewing and discussion March 23-30.  Please
signup/log into http://conferences.metalayer.net/echeminfo/ to attend and
ask your questions.

An Automatic Virtual Screening System, John Irwin and Brian K. Shoichet, UCSF

Notwithstanding well-known algorithmic weaknesses, molecular docking
screens have had important successes in recent years, and are now the most
practical technique to leverage structure for ligand discovery.
Unfortunately, barriers to entry have largely restricted the techniques to
experts and their collaborators. Docking databases are expensive to
acquire, require considerable manipulation, and the software is byzantine.
Many pitfalls await the unwary docker, such as the preparation of the
protein binding site and the choice of dozens of parameters. This has
diminished the impact of the technique and limited the sorts of problems to
which it can be applied. To address this situation we are building tools
and databases that will bring docking to a broad audience, in the spirit of
BLAST, and allow its application to new questions. This talk will describe
the development of and experience with an early prototype of an automated
web-based docking system and its components. We will illustrate some of the
strengths and weaknesses of this approach against targets of current or
recent therapeutic interest.

Barry Hardy, PhD
+41 61 851 0170 (office)
+41 79 755 2340 (mobile)
Email: barry.hardy/at/tiscalinet.ch