Schrödinger Senior Applications Scientists Dr. Gerd Räther and Dr. Jean-Christophe Mozziconacci will be leading a workshop on "Focused Library Design" during the Fall 2007 Latest Advances in Drug Discovery Design & Planning Methods eCheminfo Advanced Training Week. The workshop will take place on September 12, from 9:30-13:00, at the Chemistry Research Laboratory, Oxford University.

A CombiGlide application example will be presented where the tool is employed in a retrospective study to design optimized ligands around the benzothiophene core in raloxifene, as well as a series of ligands that display selectivity for estrogen receptor beta. We will discuss ideas on designing subtype-selective ligands, based upon subtle structural differences between the alpha and beta subtypes of the estrogen receptor. In this case study we have screened a virtual library of 20M+ compounds and CombiGlide turned out to be very effective in selecting a relatively small library that is rich in potent binders. Enrichment factors of 1000+ were obtained in focused 200-compounds libraries.

The class will subsequently explore Library and General Data mining with KNIME and Schrödinger's Extension. KNIME, which was developed at the University of Konstanz, is a modular framework/platform for graphically building and executing workflows and data analysis pipelines from predefined components (called 'nodes'). We will show how our extensions can be used for pre- and post-processing for Library design.

Date and Location

September 12, 2007
Time: 9:30-13:00
Location: Chemistry Research Laboratory, Oxford University

Registration

Please visit the workshop website to register.