Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String

Figure 7

Distributions of values characterizing a variety of QSPR models predicting d parameter based on PaDEL descriptors or factors resulting from MARSplines models. Open grey symbols represent models built using unnormalized parameters orthogonalized in two ways. Open black symbols stand for similar models but with normalized data. Filled black symbols denote QSPR models obtained by augmenting descriptors pool with orthogonal MARSplines factors. Red line documents the quality of the model obtained using all factors identified in the MARSplines procedure (Eq. (4)).