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Using machine learning to improve ensemble docking for drug discovery
Ensemble docking has provided an inexpensive method to account for receptor flexibility in molecular docking for virtual screening. Unfortunately, as there is no rigorous theory to connect the docking scores from multiple structures to measured activity, researchers have not yet come up with effecti...
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| Publicado no: | Proteins |
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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/PMC7815257/ https://ncbi.nlm.nih.gov/pubmed/32401384 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.25899 |
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