Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

Afantitis, A; Melagraki, G; Sarimveis, H; Markopoulos, J; Igglessi-Markopoulou, O

dc.contributor.author	Afantitis, A	en
dc.contributor.author	Melagraki, G	en
dc.contributor.author	Sarimveis, H	en
dc.contributor.author	Markopoulos, J	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.date.accessioned	2014-03-01T01:56:38Z
dc.date.available	2014-03-01T01:56:38Z
dc.date.issued	2008	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28206
dc.subject	Chemical Structure	en
dc.subject	Moment of Inertia	en
dc.subject	Multiple Linear Regression	en
dc.subject	Organic Compound	en
dc.subject	Surface Area	en
dc.subject	Leave One Out	en
dc.title	Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility	en
heal.type	journalArticle	en
heal.identifier.primary	10.1002/qsar.200730083	en
heal.identifier.secondary	http://dx.doi.org/10.1002/qsar.200730083	en
heal.publicationDate	2008	en
heal.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 (R2¼0.88) is illustratedusing various evaluation techniques, such as leave-one-out procedure (Q2¼0.87) andvalid ation	en
heal.journalName	Qsar & Combinatorial Science	en
dc.identifier.doi	10.1002/qsar.200730083	en