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 |
| _version_ | 1811197982816600064 |
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| author | Mateusz K. Bieniek Ben Cree Rachael Pirie Joshua T. Horton Natalie J. Tatum Daniel J. Cole |
| author_facet | Mateusz K. Bieniek Ben Cree Rachael Pirie Joshua T. Horton Natalie J. Tatum Daniel J. Cole |
| author_sort | Mateusz K. Bieniek |
| collection | DOAJ |
| description | 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-defined congeneric series of ligands in protein binding pockets for input to free energy calculations. |
| first_indexed | 2024-04-12T01:24:39Z |
| format | Article |
| id | doaj.art-d8fac15c43c1497da5afeceeba71a77e |
| institution | Directory Open Access Journal |
| issn | 2399-3669 |
| language | English |
| last_indexed | 2024-04-12T01:24:39Z |
| publishDate | 2022-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj.art-d8fac15c43c1497da5afeceeba71a77e2022-12-22T03:53:42ZengNature PortfolioCommunications Chemistry2399-36692022-10-01511910.1038/s42004-022-00754-9An open-source molecular builder and free energy preparation workflowMateusz K. Bieniek0Ben Cree1Rachael Pirie2Joshua T. Horton3Natalie J. Tatum4Daniel J. Cole5School of Natural and Environmental Sciences, Newcastle UniversitySchool of Natural and Environmental Sciences, Newcastle UniversitySchool of Natural and Environmental Sciences, Newcastle UniversitySchool of Natural and Environmental Sciences, Newcastle UniversityNewcastle University Centre for Cancer, Translational and Clinical Research Institute, Newcastle UniversitySchool of Natural and Environmental Sciences, Newcastle UniversityAutomated 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-defined congeneric series of ligands in protein binding pockets for input to free energy calculations.https://doi.org/10.1038/s42004-022-00754-9 |
| spellingShingle | Mateusz K. Bieniek Ben Cree Rachael Pirie Joshua T. Horton Natalie J. Tatum Daniel J. Cole An open-source molecular builder and free energy preparation workflow Communications Chemistry |
| title | An open-source molecular builder and free energy preparation workflow |
| title_full | An open-source molecular builder and free energy preparation workflow |
| title_fullStr | An open-source molecular builder and free energy preparation workflow |
| title_full_unstemmed | An open-source molecular builder and free energy preparation workflow |
| title_short | An open-source molecular builder and free energy preparation workflow |
| title_sort | open source molecular builder and free energy preparation workflow |
| url | https://doi.org/10.1038/s42004-022-00754-9 |
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