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dc.contributor.authorAfantitis, Antreasen
dc.contributor.authorMelagraki, G.en
dc.contributor.authorSarimveis, H.en
dc.contributor.authorKoutentis, Panayiotis Andreasen
dc.contributor.authorMarkopoulos, J.en
dc.contributor.authorIgglessi-Markopoulou, O.en
dc.creatorAfantitis, Antreasen
dc.creatorMelagraki, G.en
dc.creatorSarimveis, H.en
dc.creatorKoutentis, Panayiotis Andreasen
dc.creatorMarkopoulos, J.en
dc.creatorIgglessi-Markopoulou, O.en
dc.date.accessioned2019-11-21T06:16:14Z
dc.date.available2019-11-21T06:16:14Z
dc.date.issued2008
dc.identifier.issn1611-020X
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/55230
dc.description.abstractA 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
dc.sourceQSAR and Combinatorial Scienceen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-54949124602&doi=10.1002%2fqsar.200730083&partnerID=40&md5=70e406982be5e5d3460973a444cd8c70
dc.subjectarticleen
dc.subjectcontrolled studyen
dc.subjectpriority journalen
dc.subjectvalidation processen
dc.subjectaccuracyen
dc.subjectmagnetismen
dc.subjectchemical structureen
dc.subjectphysical chemistryen
dc.subjectQSARen
dc.subjectquantitative structure activity relationen
dc.subjectAromaticityen
dc.subjectcomputer predictionen
dc.subjectDiamagnetic susceptibilityen
dc.subjectmultiple linear regression analysisen
dc.subjectorganic compounden
dc.subjectQSPRen
dc.titleDevelopment and evaluation of a QSPR model for the prediction of diamagnetic susceptibilityen
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1002/qsar.200730083
dc.description.volume27
dc.description.issue4
dc.description.startingpage432
dc.description.endingpage436
dc.author.faculty002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Χημείας / Department of Chemistry
dc.type.uhtypeArticleen
dc.description.notes<p>Cited By :21</p>en
dc.source.abbreviationQSAR Comb.Sci.en
dc.contributor.orcidKoutentis, Panayiotis Andreas [0000-0002-4652-7567]
dc.contributor.orcidAfantitis, Antreas [0000-0002-0977-8180]
dc.contributor.orcidIgglessi-Markopoulou, O. [0000-0002-7683-8526]
dc.gnosis.orcid0000-0002-4652-7567
dc.gnosis.orcid0000-0002-0977-8180|0000-0002-7683-8526


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