Creme de la creme enrichment: Exploiting the synergy between
structure-based (SBDD) and ligand-based (LBDD) design.
Steve Muskal
Sertanty, Inc.
ABSTRACT
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.
Daylight Chemical Information Systems, Inc.