PEST Shape/Property hybrid descriptor technology, developed in DDASSL, allows better representation
of the kinds of intermolecular interactions that are dependent on molecular shape. The inclusion of PEST
descriptors has been found to significantly improve QSPR models where intermolecular interactions play
an important role in the chemical effects being modeled. PEST descriptors are generated using TAE
molecular surface representations to define property-encoded boundaries similar to the Zauhar
"Shape Signature" ray-tracing approach to shape/property convolution.
REFERENCES:
Curt M. Breneman, C. Matthew Sundling, N. Sukumar, Lingling Shen, William P. Katt & Mark J. Embrechts, "New
developments in PEST shape/property hybrid descriptors" Journal of Computer-Aided Molecular Design 17: 231-240
(2003).
Karthigeyan Nagarajan, Randy Zauhar, and William J. Welsh, "Enrichment of Ligands for the Serotonin Receptor Using the
Shape Signatures Approach" J. Chem. Inf. Model. 45, 49-57 (2005).
