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

Afantitis, A; Melagraki, G; Sarimveis, H; Koutentis, PA; 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	Koutentis, PA	en
dc.contributor.author	Markopoulos, J	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.date.accessioned	2014-03-01T01:28:08Z
dc.date.available	2014-03-01T01:28:08Z
dc.date.issued	2008	en
dc.identifier.issn	1611-020X	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18727
dc.subject	Aromaticity	en
dc.subject	Diamagnetic susceptibility	en
dc.subject	QSAR	en
dc.subject	QSPR	en
dc.subject.classification	Chemistry, Medicinal	en
dc.subject.classification	Chemistry, Multidisciplinary	en
dc.subject.classification	Computer Science, Interdisciplinary Applications	en
dc.subject.classification	Pharmacology & Pharmacy	en
dc.subject.other	organic compound	en
dc.subject.other	accuracy	en
dc.subject.other	article	en
dc.subject.other	chemical structure	en
dc.subject.other	computer prediction	en
dc.subject.other	controlled study	en
dc.subject.other	magnetism	en
dc.subject.other	multiple linear regression analysis	en
dc.subject.other	physical chemistry	en
dc.subject.other	priority journal	en
dc.subject.other	quantitative structure activity relation	en
dc.subject.other	validation process	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.language	English	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 (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.	en
heal.publisher	WILEY-V C H VERLAG GMBH	en
heal.journalName	QSAR and Combinatorial Science	en
dc.identifier.doi	10.1002/qsar.200730083	en
dc.identifier.isi	ISI:000255693800004	en
dc.identifier.volume	27	en
dc.identifier.issue	4	en
dc.identifier.spage	432	en
dc.identifier.epage	436	en