QSPR Modeling of Stability Constants of the Li-Hemispherands Complexes Using MLR: A Theoretical Host-Guest Study

Jahan B. Ghasemi,^a@ Shahin Ahmadi,^b and Mahnaz Ayati^a

^aChemistry Department, Faculty of Science, K.N. Toosi University of Technology, Tehran, Iran
^bChemistry Department, Faculty of Science, Razi University, Kermanshah, Iran

^@Corresponding author E-mail: Jahan.ghasemi@gmail.com

DOI: 10.6060/mhc2010.4.234
Macroheterocycles 2010 3(4) 234-242

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 CDCl3 saturated with D2O. 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 (R2) of 0.920.

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