Title:

SAESAR:  A Program for Exploring Shape, Electrostatics, and Structure
Activity Relationships

Authors:

Norah MacCuish
Mesa Analytics and Computing

Anthony Nicholls
OpenEye

John MacCuish
Mesa Analytics and Computing

Abstract:

Shape and electrostatics have proven to be integral in understanding
activity relationships.  We explore a variety of ligand/target complexes
and develop strategies for the use of shape and electrostatics in
QSAR-like predictive modeling.  We find that careful attention to the
details of each complex, such as chemical properties, binding affinities,
and tautomers, goes a long way towards developing a successful model.  We
explore a taxonomy of complexes and the development of their respective
models.