Alignment of flexible molecules at their receptor site using 3D descriptors and Hi-PCA

Berglund, A; Rosa, M; Wold, S

dc.contributor.author	Berglund, A	en
dc.contributor.author	Rosa, M	en
dc.contributor.author	Wold, S	en
dc.date.accessioned	2014-03-01T01:12:36Z
dc.date.available	2014-03-01T01:12:36Z
dc.date.issued	1997	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12159
dc.subject	conformational change	en
dc.subject	Principal Component Analysis	en
dc.title	Alignment of flexible molecules at their receptor site using 3D descriptors and Hi-PCA	en
heal.type	journalArticle	en
heal.identifier.primary	10.1023/A:1007983320854	en
heal.identifier.secondary	http://dx.doi.org/10.1023/A:1007983320854	en
heal.publicationDate	1997	en
heal.abstract	Three categories of molecular flexibility are defined. A novel method ofaligning partly flexible molecules with each other is described. The bindingmode of one of these molecules to its receptor site was already well knownfrom previous crystallographic studies, and this known binding mode was usedto predict the binding mode of the other molecules at their receptor. Thepredictions were checked by comparison	en
heal.journalName	Journal of Computer-aided Molecular Design	en
dc.identifier.doi	10.1023/A:1007983320854	en