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Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach
Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein...
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| Główni autorzy: | , , , , , |
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| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
Molecular Diversity Preservation International (MDPI)
2014
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3907839/ https://ncbi.nlm.nih.gov/pubmed/24413750 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms15010798 |
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