Free Alignment 3D Quntitative Structure Property Analysis of a Series of Iron Complexes

چکیده مقاله

Nowadays, the complexation reaction study is a central aspect of chemistry that has been applied for deducing the activity or property of the compounds. In this study, 3D-QSAR analyses based on alignment independent descriptors were performed on a series of divers ligands with iron. The stepwise feature selection and the enhanced replacement method (ERM) were used and tested as variable selection algorithms for the selection of optimal subsets of molecular descriptors from a much greater pool of such regression variables. Then, the data set was split into a training set and a test set. All descriptors were generated by using the GRid INdependent descriptors (GRIND) approach. After variable selection, GRIND were correlated with complexation constants by multivariate linear regression. The statistical parameters of the MLR model yielded a Q2 value of 0.86, an R2 of 0.89, and a low RMSEP value of 0.32. The identified key features obtained from the molecular modeling, enable us to design novel complexes for different applications in all fields of material sciences.

دریافت لینک دانلود مقاله