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Metadynamics as a Post-Processing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2
With standard scoring methods, top-ranked compounds from virtual screening by docking often turn out to be inactive. For this reason, Metadynamics, a method used for sampling rare events, was studied to further evaluate docking poses with the aim of reducing false positives. Specifically, virtual sc...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7927942/ https://ncbi.nlm.nih.gov/pubmed/32383599 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00276 |
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