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Benchmarking Sets for Molecular Docking

Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. We have assembled a...

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Hlavní autoři: Huang, Niu, Shoichet, Brian K., Irwin, John J.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2006
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3383317/
https://ncbi.nlm.nih.gov/pubmed/17154509
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm0608356
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