Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte Carlo
Abstract Fragment-based drug discovery is a popular approach in the early stages of drug development. Computational tools are integral to these campaigns, providing a route to library design, virtual screening, the identification of putative small-molecule binding sites, the elucidation of binding g...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-60561-3 |
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