Learning from docked ligands: ligand-based features rescue structure-based scoring functions when trained on docked poses
Machine learning scoring functions for protein–ligand binding affinity have been found to consistently outperform classical scoring functions when trained and tested on crystal structures of bound protein–ligand complexes. However, it is less clear how these methods perform when applied to docked po...
| Main Authors: | , , |
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| Format: | Journal article |
| Sprog: | English |
| Udgivet: |
American Chemical Society
2021
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