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Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications
We used protein−compound docking simulations to develop a structure‐based quantitative structure−activity relationship (QSAR) model. The prediction model used docking scores as descriptors. The binding free energy was approximated by a weighted average of docking scores for multiple proteins. This a...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6055825/ https://www.ncbi.nlm.nih.gov/pubmed/29442436 http://dx.doi.org/10.1002/minf.201700120 |