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Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors

Over-expressed polo-like kinases 1, a key regulator of cell mitosis, is associated with carcinogenesis and poor prognosis. It is very necessary to develop a reliable computational affinity prediction protocol targeting PLK1. In this study, the performance of different docking scoring function, free...

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Publicado en:Medchemcomm
Autores principales: Pu, Chunlan, Yan, Guoyi, Shi, Jianyou, Li, Rui
Formato: Artigo
Lenguaje:Inglês
Publicado: Royal Society of Chemistry 2017
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6072424/
https://ncbi.nlm.nih.gov/pubmed/30108856
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7md00184c
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