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Prediction of Binding Free Energy of Protein–Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method
[Image: see text] Accurate prediction of protein–ligand binding free energies is important in enzyme engineering and drug discovery. The molecular mechanics/generalized Born surface area (MM/GBSA) approach is widely used to estimate ligand-binding affinities, but its performance heavily relies on th...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8655939/ https://www.ncbi.nlm.nih.gov/pubmed/34901645 http://dx.doi.org/10.1021/acsomega.1c04996 |