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Machine learning accelerates MD-based binding pose prediction between ligands and proteins
MOTIVATION: Fast and accurate prediction of protein–ligand binding structures is indispensable for structure-based drug design and accurate estimation of binding free energy of drug candidate molecules in drug discovery. Recently, accurate pose prediction methods based on short Molecular Dynamics (M...
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| Publicado no: | Bioinformatics |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Oxford University Press
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6030886/ https://ncbi.nlm.nih.gov/pubmed/29040432 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/bioinformatics/btx638 |
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