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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

[Image: see text] A key metric to assess molecular docking remains ligand enrichment against challenging decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for optimization have emerged. Here we describe an improved benchmarking set that includes more diverse targ...

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Detalhes bibliográficos
Main Authors: Mysinger, Michael M., Carchia, Michael, Irwin, John. J., Shoichet, Brian K.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2012
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3405771/
https://ncbi.nlm.nih.gov/pubmed/22716043
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm300687e
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