QSPR prediction of gas-to-methanol solvation enthalpy of organic compounds using replacement method and support vector machine
Hassan Golmohammadi, Zahra Dashtbozorgi, Mahmoud Gholam Samani, William E. Acree · Physics and Chemistry of Liquids · 2014
A quantitative structure–property relationship (QSPR) study was performed for the prediction of the gas-to-methanol solvation enthalpy (ΔHSolv) of a set of 176 organic compounds based on molecular descriptors calculated solely from the molecular structure. The novel variable selection technique of replacement method (RM) was used to select an optimum subset of descriptors and the selected descriptors were used as inputs for constructing a support vector machine (SVM) model. The correlation coefficients, R, between experimental and predicted ΔHSolv for the prediction set by RM and SVM methods are 0.953 and 0.991, respectively. The results demonstrated that the calculated ΔHSolv values by SVM were in good agreement with the experimental ones, and the performance of the SVM model was superior to RM approach. This study shows that the RM is a novel and effective method for selecting the best descriptors, and can be used as a powerful chemometrics tool in QSPR studies.