Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility
Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis, Panayiotis A. Koutentis, John Markopoulos, Olga Igglessi‐Markopoulou · QSAR & Combinatorial Science · 2007
Abstract A novel QSPR model is developed and evaluated for the prediction of diamagnetic susceptibility. The model was produced using the Multiple Linear Regression (MLR) technique on a database that consists of 406 organic compounds involving a diverse set of chemical structures. The accuracy of the QSPR model (R2=0.88) is illustrated using various evaluation techniques, such as leave‐one‐out procedure (Q2=0.87) and validation through an external test set (R$\rm{ {_{pred}^{2}}}$ =0.89). The study leads to the conclusion that three physical–topological descriptors affect significantly the diamagnetic susceptibility: Polar Surface Area (PSAr), Principal Moment of Inertia X (PMIX), and Diameter (Diam).