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

Autor
Granadino-Roldán, J.; Garzón, A.; Pasamontes , I.; Tomas, M.; Rubio, J.
Tipus d'activitat
Article en revista
Revista
Future Medicinal Chemistry
Data de publicació
2018-01-17
Número
January
Pàgina inicial
1
Pàgina final
24
DOI
https://doi.org/10.4155/fmc-2017-0156 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/113760 Obrir en finestra nova
Resum
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...
Citació
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.
Paraules clau
B-Raf, C-Abl, Docking, MMPB(GB)SA, P38a, Scoring

Participants

  • Granadino Roldán, José M.  (autor)
  • Garzón Ruiz, Andrés  (autor)
  • Pasamontes Funez, Ignacio  (autor)
  • Tomas Belenguer, Maria Santos  (autor)
  • Rubio Martínez, Jaime  (autor)