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New developments in PEST shape/property hybrid descriptors
C.M. Breneman, C.M. Sundling, , L. Shen, W.P. Katt, M.J. Embrechts
Published in
PMID: 13677489
Volume: 17
Issue: 2-4
Pages: 231 - 240
Recent investigations have shown that the inclusion of hybrid shape/property descriptors together with 2D topological descriptors increases the predictive capability of QSAR and QSPR models. Property-Encoded Surface Translator (PEST) descriptors may be computed using ab initio or semi-empirical electron density surfaces and/or electronic properties, as well as atomic fragment-based TAE/RECON property-encoded surface reconstructions. The RECON and PEST algorithms also include rapid fragment-based wavelet coefficient descriptor (WCD) computation. These descriptors enable a compact encoding of chemical information. We also briefly discuss the use of the RECON/PEST methodology in a virtual high-throughput mode, as well as the use of TAE properties for molecular surface autocorrelation analysis.
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