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How Does the Methodology of 3D Structure Preparation Influence the Quality of pK(a) Prediction?
The acid dissociation constant is an important molecular property and it can be successfully predicted by Quantitative Structure-Property Relationship (QSPR) models, even for in silico designed molecules. We analyzed how the methodology of in silico 3D structure preparation influences the quality of...
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| Publicat a: | J Chem Inf Model |
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| Autors principals: | , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5098400/ https://ncbi.nlm.nih.gov/pubmed/26010215 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci500758w |
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