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Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions
[Image: see text] The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound collections were analyzed using 8 different machine learning methods and 12 descriptor sets. The analyzed data sets were highly imbalanced with 1.7–5.8% nonsoluble compounds. The libraries’ enric...
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| Main Authors: | , , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2013
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3760295/ https://ncbi.nlm.nih.gov/pubmed/23855787 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci400213d |
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