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Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space

To compare virtual and high-throughput screening in an unbiased way, 50,000 compounds were docked into the 3-dimensional structure of dihydrofolate reductase prospectively, and the results were compared to a subsequent experimental screening of the same library. Undertaking these calculations demand...

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Autors principals: BRENK, RUTH, IRWIN, JOHN J., SHOICHET, BRIAN K.
Format: Artigo
Idioma:Inglês
Publicat: 2005
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC1532927/
https://ncbi.nlm.nih.gov/pubmed/16170052
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1177/1087057105281047
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