期刊
QSAR & COMBINATORIAL SCIENCE
卷 27, 期 4, 页码 432-436出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200730083
关键词
aromaticity; diamagnetic susceptibility; QSAR; QSPR
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 (R-2=0.88) is illustrated using various evaluation techniques, such as leave-one-out procedure (Q(2)=0.87) and validation through an external test set (R-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).
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