A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones

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	2014-03-01T01:23:26Z
dc.date.available	2014-03-01T01:23:26Z
dc.date.issued	2006	en
dc.identifier.issn	1611-020X	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16973
dc.subject	Apoptosis	en
dc.subject	Caspase-3	en
dc.subject	Molecular Modeling	en
dc.subject	QSAR	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	caspase 3	en
dc.subject.other	caspase 3 inhibitor	en
dc.subject.other	dipeptidylaspartylfluoromethylketone derivative	en
dc.subject.other	ketone derivative	en
dc.subject.other	unclassified drug	en
dc.subject.other	article	en
dc.subject.other	correlation coefficient	en
dc.subject.other	drug screening	en
dc.subject.other	drug structure	en
dc.subject.other	enzyme inhibition	en
dc.subject.other	IC 50	en
dc.subject.other	physical chemistry	en
dc.subject.other	prediction	en
dc.subject.other	priority journal	en
dc.subject.other	quantitative structure activity relation	en
dc.title	A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones	en
heal.type	journalArticle	en
heal.identifier.primary	10.1002/qsar.200530208	en
heal.identifier.secondary	http://dx.doi.org/10.1002/qsar.200530208	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	A linear quantitative structure activity relationship model is obtained using Multiple Linear Regression (MLR) analysis as applied to a series of 49 dipeptidyl aspartyl fluoromethylketone derivatives with inhibitory activity of the caspase enzyme. For the selection of the best descriptors, the elimination selection stepwise regression method is utilized. The accuracy of the proposed MLR model is illustrated using the following evaluation techniques: cross validation, validation through an external test set, and Y-randomization. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.	en
heal.publisher	WILEY-V C H VERLAG GMBH	en
heal.journalName	QSAR and Combinatorial Science	en
dc.identifier.doi	10.1002/qsar.200530208	en
dc.identifier.isi	ISI:000241466000013	en
dc.identifier.volume	25	en
dc.identifier.issue	10	en
dc.identifier.spage	928	en
dc.identifier.epage	935	en