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A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity
Computational methods for predicting protein-ligand binding free energy continue to be popular as a potential cost-cutting method in the drug discovery process. However, accurate predictions are often difficult to make as estimates must be made for certain electronic and entropic terms in convention...
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| Główni autorzy: | , , |
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| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
2010
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3017370/ https://ncbi.nlm.nih.gov/pubmed/21221417 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100315g |
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