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• W2022755995 startingPage "2962" @default.
• W2022755995 abstract "We report the results of testing quantitative structure–property relationships (QSPR) that were trained upon the same druglike molecules but two different sets of solubility data: (i) data extracted from several different sources from the published literature, for which the experimental uncertainty is estimated to be 0.6–0.7 log S units (referred to mol/L); (ii) data measured by a single accurate experimental method (CheqSol), for which experimental uncertainty is typically <0.05 log S units. Contrary to what might be expected, the models derived from the CheqSol experimental data are not more accurate than those derived from the “noisy” literature data. The results suggest that, at the present time, it is the deficiency of QSPR methods (algorithms and/or descriptor sets), and not, as is commonly quoted, the uncertainty in the experimental measurements, which is the limiting factor in accurately predicting aqueous solubility for pharmaceutical molecules." @default.
• W2022755995 created "2016-06-24" @default.
• W2022755995 creator A5046050351 @default.
• W2022755995 creator A5069304320 @default.
• W2022755995 date "2014-07-09" @default.
• W2022755995 modified "2023-10-11" @default.
• W2022755995 title "Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?" @default.
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• W2022755995 doi "https://doi.org/10.1021/mp500103r" @default.
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