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Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations
[Image: see text] The lack of conformational sampling in virtual screening projects can lead to inefficient results because many of the potential drugs may not be able to bind to the target protein during the static docking simulations. Here, we performed ensemble docking for around 2000 United Stat...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8659376/ https://www.ncbi.nlm.nih.gov/pubmed/34730967 http://dx.doi.org/10.1021/acs.jcim.1c00924 |