Welcome to PEST

designed by C. Matthew Sundling, N. Sukumar and Curt Breneman
Rensselaer Polytechnic Institute, 2001-2005


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.


New Developments in PEST Shape/Property Hybrid Descriptors

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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).
  • Rensselaer Exploratory Center for Cheminformatics Research (RECCR) Software