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

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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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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.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.source International Journal of Molecular Sciences Vol. 12 Issue 2: pp. 1281-1292 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 info:eu-repo/semantics/article es_ES
dc.identifier.doi 10.3390/ijms12021281 es_ES
dc.identifier.idgrec 070265 es_ES

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