Core electron binding energy (CEBE) shifts applied to structure activity relationship (SAR) analysis of neolignans

Abstract

Core electron binding energy shifts (deltaCEBE's) and CEBE of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of six neolignans studied. Using five selected deltaCEBE's of carbon atoms in the two phenyl rings of the compounds, the compounds were well separated by HCA, PCA, KNN and SIMCA methods.

Keywords

• deltaCEBE
• descriptor
• neolignans
• HAM/3
• SAR
• PCA