QSPR Modeling of Stability Constants of the Li-Hemispherands Complexes Using MLR: A Theoretical Host-Guest Study
Jahan Bakhsh Ghasemi, Shahin Ahmadi, Mahnaz Ayati · Macroheterocycles · 2010
A multiple linear regression (MLR) model in quantitative structure property relationship (QSPR) was developed for predicting stability constant of 56 complexes of hemispherands with lithium at standard temperature (25°C) and just in CDCl 3 saturated with D 2 O.A large number of descriptors were calculated with Dragon software and a subset of calculated descriptors was selected from 6 classes of Dragon descriptors with a forward stepwise regression as a feature selection technique.Five calculated descriptors were selected as the most feasible descriptors.The data was randomly divided to the training and prediction.The predictive ability of the model was evaluated using leave-one-out (LOO) cross-validation method.The obtained model showed high prediction ability with root mean square error of prediction (RMSEP), 0.65, and square correlation coefficient (R 2 ) of 0.920.