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Overview of the SAMPL6 pK(a) Challenge: Evaluating small molecule microscopic and macroscopic pK(a) predictions
The prediction of acid dissociation constants (pK(a)) is a prerequisite for predicting many other properties of a small molecule, such as its protein-ligand binding affinity, distribution coefficient (log D), membrane permeability, and solubility. The prediction of each of these properties requires...
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| Gepubliceerd in: | J Comput Aided Mol Des |
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| Hoofdauteurs: | , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2021
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7904668/ https://ncbi.nlm.nih.gov/pubmed/33394238 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00362-6 |
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