Lead discovery and hopping

Shape-based methods in lead discovery and lead hopping
Shape-based methods in lead discovery and lead hopping

Paul Hawkins

Openeye Scientific Software

Shape and electrostatics are fundamental physical properties of molecules that have been applied to a variety of problems in ligand discovery. This talk will focus on shape and electrostatic similarity methods for lead discovery (virtual screening) and lead hopping. An introduction to the appropriate description of similarity in shape and electrostatics will be followed by an overview of how to estimate accurately future performance of virtual screening tools based on previously conducted experiments.

The presentation will include an introduction at some tools from OpenEye that have been successfully used in lead discovery and lead hopping and some illustrations of how they can be used to solve relevant problems in ligand discovery. Some of the advantages and disadvantages of ligand and structure-based methods will also be discussed.