Vikas published the artcileDoes electron-correlation has any role in the quantitative structure-activity relationships?, Quality Control of 350-30-1, the publication is Journal of Molecular Graphics & Modelling (2013), 7-16, database is CAplus and MEDLINE.
For developing quant. structure-activity relationships (QSARs), quantum-mech. mol. descriptors based on the state-of-the-art quantum-mech. methods such as Hartree-Fock (HF) method and d.-functional theory (DFT), are now routinely employed. The validity of these quantum-mech. methods, however, rests on the accurate estimation of electron-correlation energy. This work analyses the role of electron-correlation, using correlation energy as a mol. descriptor, in the QSARs. In particular, QSAR models, for the mutagenic activity of a set of nitrated polycyclic aromatic hydrocarbons (nitro-PAHs), are examined for the role of electron-correlation through state-of-the-art external validation parameters such as concordance correlation coefficient and recently proposed predictive squared correlation coefficients, namely, Q2F1, Q2F2, and Q2F3 etc. The electron-correlation contribution to the highest occupied and LUMO (HOMO/LUMO) energies is also analyzed. QSAR models based on the semi-empirical quantum-mech. methods like PM6 and RM1 are also compared. It is found that the models, developed using electron-correlation contribution of the quantum-mech. descriptors, are not only robust but also relatively more predictive than those developed with the HF and DFT descriptors. The latter are found to be even less reliable than PM6 and RM1 descriptors based models, which show comparable robustness and predictivity with those developed using electron correlation based descriptors. The external predictivity of model based on semi-empirical descriptors can be improved if electron-correlation contribution of the quantum-mech. descriptors is explicitly included in the model. This work reports the first-ever use of electron-correlation energy and its contribution to the HOMO/LUMO energies as mol. descriptors.
Journal of Molecular Graphics & Modelling published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C15H12O8, Quality Control of 350-30-1.
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