A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

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To access the full text documents, please follow this link: http://hdl.handle.net/2117/113760

dc.contributor	Universitat Politècnica de Catalunya. Departament de Tecnologia de l'Arquitectura
dc.contributor.author	Granadino Roldán, José M.
dc.contributor.author	Garzón Ruiz, Andrés
dc.contributor.author	Pasamontes Funez, Ignacio
dc.contributor.author	Tomás Belenguer, María Santos
dc.contributor.author	Rubio Martínez, Jaime
dc.date	2018-01-17
dc.identifier.citation	Granadino-Roldán, J., Garzón, A., Pasamontes , I., Tomas, M., Rubio, J. A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors. "Future Medicinal Chemistry", 17 Gener 2018, núm. January, p. 1-24.
dc.identifier.citation	1756-8919
dc.identifier.citation	10.4155/fmc-2017-0156
dc.identifier.uri	http://hdl.handle.net/2117/113760
dc.language.iso	eng
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject	Àrees temàtiques de la UPC::Enginyeria química::Química física::Estructura molecular
dc.subject	Molecules -- Models
dc.subject	B-Raf
dc.subject	MMPB(GB)SA
dc.subject	C-Abl
dc.subject	Docking
dc.subject	P38a
dc.subject	Scoring
dc.subject	Molècules -- Models
dc.title	A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors
dc.type	info:eu-repo/semantics/submittedVersion
dc.type	info:eu-repo/semantics/article
dc.description.abstract	AIM:Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing docking protocols in order to determine the most suitable methodology for the study of the binding of congeneric compounds to protein kinases. MATERIALS & METHODS:Diverse ligand-receptor poses generated after docking were submitted to different relaxation protocols. The Molecular Mechanics Poisson-Boltzmann (Generalized Born) Surface Area approach was applied for the evaluation of the binding affinity of complexes obtained. The performance of various Molecular Mechanics Poisson-Boltzmann (Generalized Born) Surface Area methodologies was compared. RESULTS:The inclusion of a postprocessing protocol after docking enhances the quality of the results, although the best methodology is system dependent. CONCLUSION:An examination of the interactions established has allowed us to suggest useful modifications for the design of new type II inhibitors.

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