MUG '05 -- 9 - 11 March, 2005

Creme de la creme enrichment: Exploiting the synergy between structure-based (SBDD) and ligand-based (LBDD) design.

Steve Muskal
Sertanty, Inc.


Experimental protein structure determination technologies and chemogenomic screening technologies have rapidly expanded the body of knowledge surrounding target-ligand interaction and ligand-structure-activity (SAR) for a variety of pharmaceutically relevant target families. In this case study, we will demonstrate how coupling structural-based (SBDD) and ligand-based (LBDD) technologies can demonstrate significantly higher hit enrichment rates over classic virtual ligand screening techniques. Details of the computational methodologies will be discussed.

Presentation slides: