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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Oxford University Press
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030886/ https://www.ncbi.nlm.nih.gov/pubmed/29040432 http://dx.doi.org/10.1093/bioinformatics/btx638 |