Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules
作者： David S. Palmer , John B. O. Mitchell
DOI: 10.1021/MP500103R
关键词: Thermodynamics 、 ADME 、 Solubility 、 Toxicology 、 Experimental uncertainty analysis 、 Quantitative structure–activity relationship 、 Limiting factor 、 Chemistry 、 Experimental data 、 Lipinski's rule of five 、 Henderson–Hasselbalch equation
摘要: … we develop QSPRs from the CheqSol solubility data set … thermodynamic solubility of the nonionized form (intrinsic solubility) at 298 K was determined by the CheqSol method (“CheqSol …
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sci-hub.se 参考文章(55)
David S. Palmer, Gennady N. Chuev, Ekaterina L. Ratkova, Maxim V. Fedorov, In silico screening of bioactive and biomimetic solutes using Integral Equation Theory Current Pharmaceutical Design. ,vol. 17, pp. 1695- 1708 ,(2011) , 10.2174/138161211796355065
Samuel H. Yalkowsky, Solubility and Solubilization in Aqueous Media ,(1999)
Hugo Kubinyi, Drug research: myths, hype and reality. Nature Reviews Drug Discovery. ,vol. 2, pp. 665- 668 ,(2003) , 10.1038/NRD1156
Christel A. S. Bergström, Ulf Norinder, Kristina Luthman, Per Artursson, Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility Pharmaceutical Research. ,vol. 19, pp. 182- 188 ,(2002) , 10.1023/A:1014224900524
George W. A. Milne, Drugs: synonyms and properties. Ashgate Publishing Ltd.. ,(2000)
Samuel H. Yalkowsky, Parijat Jain, Yan He, Handbook of aqueous solubility data ,(2003)
Alex Avdeef, Absorption and Drug Development: Solubility, Permeability, and Charge State ,(2003)
W. Patrick Walters, Mark Namchuk, Designing screens: how to make your hits a hit Nature Reviews Drug Discovery. ,vol. 2, pp. 259- 266 ,(2003) , 10.1038/NRD1063
Terry Threlfall, Structural and thermodynamic explanations of Ostwald's rule Organic Process Research & Development. ,vol. 7, pp. 1017- 1027 ,(2003) , 10.1021/OP030026L
Yining Zhao, Janan Jona, David T. Chow, Haojing Rong, David Semin, Xiaoyang Xia, Roger Zanon, Chris Spancake, Ed Maliski, High‐throughput logP measurement using parallel liquid chromatography/ultraviolet/mass spectrometry and sample‐pooling Rapid Communications in Mass Spectrometry. ,vol. 16, pp. 1548- 1555 ,(2002) , 10.1002/RCM.749