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Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

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Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

dc.contributor.author	Pla Franco, Jordi	es_ES
dc.contributor.author	Gálvez-Llompart, María	es_ES
dc.contributor.author	Gálvez Álvarez, Jorge	es_ES
dc.contributor.author	García Domenech, Ramón	es_ES
dc.date.accessioned	2015-06-22T09:50:06Z
dc.date.available	2015-06-22T09:50:06Z
dc.date.issued	2011	es_ES
dc.identifier.citation	International Journal of Molecular Sciences Vol. 12 Issue 2: pp. 1281-1292	es_ES
dc.identifier.uri	http://hdl.handle.net/10550/44662
dc.description.abstract	Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity.	es_ES
dc.subject	QSAR analysis	es_ES
dc.subject	molecular topology	es_ES
dc.subject	multilineal regression analysis	es_ES
dc.subject	amidine derivatives	es_ES
dc.subject	yield reaction	es_ES
dc.subject	anti-inflammatory activity	es_ES
dc.title	Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives	es_ES
dc.type	journal article	es_ES
dc.identifier.doi	10.3390/ijms12021281	es_ES
dc.identifier.idgrec	070265	es_ES