In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives

Melagraki, G; Afantitis, A; Sarimveis, H; Igglessi-Markopoulou, O; Koutentis, PA; Kollias, G

dc.contributor.author	Melagraki, G	en
dc.contributor.author	Afantitis, A	en
dc.contributor.author	Sarimveis, H	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.contributor.author	Koutentis, PA	en
dc.contributor.author	Kollias, G	en
dc.date.accessioned	2014-03-01T01:33:38Z
dc.date.available	2014-03-01T01:33:38Z
dc.date.issued	2010	en
dc.identifier.issn	1747-0277	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20502
dc.subject	ADME	en
dc.subject	In silico screening	en
dc.subject	Isothiazole	en
dc.subject	MEK inhibitor	en
dc.subject	Oral bioavailability	en
dc.subject	QSAR	en
dc.subject.classification	Biochemistry & Molecular Biology	en
dc.subject.other	isothiazole derivative	en
dc.subject.other	mitogen activated protein kinase	en
dc.subject.other	article	en
dc.subject.other	computer model	en
dc.subject.other	drug bioavailability	en
dc.subject.other	drug identification	en
dc.subject.other	drug structure	en
dc.subject.other	priority journal	en
dc.subject.other	Administration, Oral	en
dc.subject.other	Algorithms	en
dc.subject.other	Biological Availability	en
dc.subject.other	Mitogen-Activated Protein Kinase Kinases	en
dc.subject.other	Protein Kinase Inhibitors	en
dc.subject.other	Quantitative Structure-Activity Relationship	en
dc.subject.other	Thiazoles	en
dc.title	In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives	en
heal.type	journalArticle	en
heal.identifier.primary	10.1111/j.1747-0285.2010.01029.x	en
heal.identifier.secondary	http://dx.doi.org/10.1111/j.1747-0285.2010.01029.x	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	In this study, quantitative structure-activity/property models are developed for modeling and predicting both MEK inhibitory activity and oral bioavailability of novel isothiazole-4-carboxamidines. The models developed are thoroughly discussed to identify the key components that influence the inhibitory activity and oral bioavailability of the selected compounds. These selected descriptors serve as a first guideline for the design of novel and potent MEK inhibitors with desired ADME properties. © 2010 John Wiley & Sons A/S.	en
heal.publisher	WILEY-BLACKWELL PUBLISHING, INC	en
heal.journalName	Chemical Biology and Drug Design	en
dc.identifier.doi	10.1111/j.1747-0285.2010.01029.x	en
dc.identifier.isi	ISI:000282575400004	en
dc.identifier.volume	76	en
dc.identifier.issue	5	en
dc.identifier.spage	397	en
dc.identifier.epage	406	en