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Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

[Image: see text] Most libraries for fragment-based drug discovery are restricted to 1,000–10,000 compounds, but over 500,000 fragments are commercially available and potentially accessible by virtual screening. Whether this larger set would increase chemotype coverage, and whether a computational s...

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Hlavní autoři: Barelier, Sarah, Eidam, Oliv, Fish, Inbar, Hollander, Johan, Figaroa, Francis, Nachane, Ruta, Irwin, John J., Shoichet, Brian K., Siegal, Gregg
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2014
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4215856/
https://ncbi.nlm.nih.gov/pubmed/24807704
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/cb5001636
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