An open-source molecular builder and free energy preparation workflow
Automated free energy calculations for the prediction of binding free energies of ligands to a protein target are gaining importance for drug discovery, but building reliable initial binding poses for the ligands is challenging. Here, the authors introduce an open-source workflow for building user-d...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-10-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-022-00754-9 |