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Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes
A largely unsolved problem in computational biochemistry is the accurate prediction of binding affinities of small ligands to protein receptors. We present a detailed analysis of the systematic and random errors present in computational methods through the use of error probability density functions,...
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| Main Authors: | , , , , , , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2011
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3110077/ https://ncbi.nlm.nih.gov/pubmed/21666841 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100563b |
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