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Substituent electronic descriptors for fast QSAR/QSPR
Author(s) -
Hemmateenejad Bahram,
Sanchooli Mahmood
Publication year - 2007
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1039
Subject(s) - quantitative structure–activity relationship , substituent , computational chemistry , chemistry , quantum chemical , ab initio , homo/lumo , dipole , molecule , stereochemistry , organic chemistry
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.