Predicting Affinity Through Homology (PATH): Interpretable binding affinity prediction with persistent homology.
Accurate binding affinity prediction (BAP) is crucial to structure-based drug design. We present PATH+, a novel, generalizable machine learning algorithm for BAP that exploits recent advances in computational topology. Compared to current binding affinity prediction algorithms, PATH+ shows similar o...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Public Library of Science (PLoS)
2025-06-01
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| Series: | PLoS Computational Biology |
| Online Access: | https://doi.org/10.1371/journal.pcbi.1013216 |
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