Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility
Ημερομηνία
2008Συγγραφέας

Melagraki, G.
Sarimveis, H.

Markopoulos, J.

ISSN
1611-020XSource
QSAR and Combinatorial ScienceVolume
27Issue
4Pages
432-436
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Εμφάνιση πλήρους εγγραφήςΕπιτομή
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 (R2pred=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). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P. A., Markopoulos, J., & Igglessi-Markopoulou, O. (2008). Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility. QSAR and Combinatorial Science. https://doi.org/10.1002/qsar.200730083