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Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem
Despite considerable advances obtained by applying machine learning approaches in protein–ligand affinity predictions, the incorporation of receptor flexibility has remained an important bottleneck. While ensemble docking has been used widely as a solution to this problem, the optimum choice of rece...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8748946/ https://www.ncbi.nlm.nih.gov/pubmed/35013496 http://dx.doi.org/10.1038/s41598-021-04448-5 |