Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

BACKGROUND: The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electron...

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Detalles Bibliográficos
Autores principales: Mazanetz, Michael P, Ichihara, Osamu, Law, Richard J, Whittaker, Mark
Formato: Texto
Lenguaje:English
Publicado: BioMed Central 2011
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3032746/
https://www.ncbi.nlm.nih.gov/pubmed/21219630
http://dx.doi.org/10.1186/1758-2946-3-2

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