Substituent electronic descriptors for fast QSAR/QSPR
Bahram Hemmateenejad, Mahmood Sanchooli · Journal of Chemometrics · 2007
Abstract Substituent electronic descriptors (SED), calculated by ab initio quantum chemical methods for radical substituents, were proposed as an efficient and simple to use descriptors for use in Quantitative structure‐activity/property relationships (QSPR/QSAR) studies. Twenty five SED parameters were calculated for a set of simple substituents using orbital energies, local charges, and dipole moments. Calculation of these parameters for a substituent takes much lower time comparing with that for parent molecule. Different chemical and biological data were analyzed by the SED parameters and it was found that in addition to the simplicity and speed of calculations, models obtained by SED parameters have better or comparable efficiency in relative to existing models. Copyright © 2007 John Wiley & Sons, Ltd.