dc.contributor.author | Afantitis, Antreas | en |
dc.contributor.author | Melagraki, G. | en |
dc.contributor.author | Sarimveis, H. | en |
dc.contributor.author | Koutentis, Panayiotis Andreas | en |
dc.contributor.author | Markopoulos, J. | en |
dc.contributor.author | Igglessi-Markopoulou, O. | en |
dc.creator | Afantitis, Antreas | en |
dc.creator | Melagraki, G. | en |
dc.creator | Sarimveis, H. | en |
dc.creator | Koutentis, Panayiotis Andreas | en |
dc.creator | Markopoulos, J. | en |
dc.creator | Igglessi-Markopoulou, O. | en |
dc.date.accessioned | 2019-11-21T06:16:14Z | |
dc.date.available | 2019-11-21T06:16:14Z | |
dc.date.issued | 2008 | |
dc.identifier.issn | 1611-020X | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55230 | |
dc.description.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 |
dc.source | QSAR and Combinatorial Science | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-54949124602&doi=10.1002%2fqsar.200730083&partnerID=40&md5=70e406982be5e5d3460973a444cd8c70 | |
dc.subject | article | en |
dc.subject | controlled study | en |
dc.subject | priority journal | en |
dc.subject | validation process | en |
dc.subject | accuracy | en |
dc.subject | magnetism | en |
dc.subject | chemical structure | en |
dc.subject | physical chemistry | en |
dc.subject | QSAR | en |
dc.subject | quantitative structure activity relation | en |
dc.subject | Aromaticity | en |
dc.subject | computer prediction | en |
dc.subject | Diamagnetic susceptibility | en |
dc.subject | multiple linear regression analysis | en |
dc.subject | organic compound | en |
dc.subject | QSPR | en |
dc.title | Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1002/qsar.200730083 | |
dc.description.volume | 27 | |
dc.description.issue | 4 | |
dc.description.startingpage | 432 | |
dc.description.endingpage | 436 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :21</p> | en |
dc.source.abbreviation | QSAR Comb.Sci. | en |
dc.contributor.orcid | Koutentis, Panayiotis Andreas [0000-0002-4652-7567] | |
dc.contributor.orcid | Afantitis, Antreas [0000-0002-0977-8180] | |
dc.contributor.orcid | Igglessi-Markopoulou, O. [0000-0002-7683-8526] | |
dc.gnosis.orcid | 0000-0002-4652-7567 | |
dc.gnosis.orcid | 0000-0002-0977-8180|0000-0002-7683-8526 | |