Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities
Differences in ligand-induced protein dynamics extracted as a single feature from a deep learning-based analysis of MD simulations correlate with ligand binding affinity.
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-05-01
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| Series: | Communications Biology |
| Online Access: | https://doi.org/10.1038/s42003-022-03416-7 |