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• W2085663480 abstract "The n-octanol/water partition coefficient (log Po/w) is a key physicochemical parameter for drug discovery, design, and development. Here, we present a physics-based approach that shows a strong linear correlation between the computed solvation free energy in implicit solvents and the experimental log Po/w on a cleansed data set of more than 17,500 molecules. After internal validation by five-fold cross-validation and data randomization, the predictive power of the most interesting multiple linear model, based on two GB/SA parameters solely, was tested on two different external sets of molecules. On the Martel druglike test set, the predictive power of the best model (N = 706, r = 0.64, MAE = 1.18, and RMSE = 1.40) is similar to six well-established empirical methods. On the 17-drug test set, our model outperformed all compared empirical methodologies (N = 17, r = 0.94, MAE = 0.38, and RMSE = 0.52). The physical basis of our original GB/SA approach together with its predictive capacity, computational efficiency (1 to 2 s per molecule), and tridimensional molecular graphics capability lay the foundations for a promising predictor, the implicit log P method (iLOGP), to complement the portfolio of drug design tools developed and provided by the SIB Swiss Institute of Bioinformatics." @default.
• W2085663480 created "2016-06-24" @default.
• W2085663480 creator A5009968141 @default.
• W2085663480 creator A5049236772 @default.
• W2085663480 creator A5088300158 @default.
• W2085663480 date "2014-11-25" @default.
• W2085663480 modified "2023-10-11" @default.
• W2085663480 title "iLOGP: A Simple, Robust, and Efficient Description of <i>n</i>-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach" @default.
• W2085663480 cites W142069827 @default.
• W2085663480 cites W1491051499 @default.
• W2085663480 cites W1574994167 @default.
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• W2085663480 cites W1979103494 @default.
• W2085663480 cites W1983832826 @default.
• W2085663480 cites W1984015691 @default.
• W2085663480 cites W1991645219 @default.
• W2085663480 cites W1993505839 @default.
• W2085663480 cites W1996783775 @default.
• W2085663480 cites W1997639796 @default.
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• W2085663480 cites W2035419902 @default.
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• W2085663480 cites W2041791898 @default.
• W2085663480 cites W2043429268 @default.
• W2085663480 cites W2047730466 @default.
• W2085663480 cites W2050083547 @default.
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• W2085663480 cites W2051419785 @default.
• W2085663480 cites W2052121400 @default.
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• W2085663480 cites W2087661061 @default.
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• W2085663480 cites W2135732933 @default.
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• W2085663480 cites W2147421370 @default.
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• W2085663480 doi "https://doi.org/10.1021/ci500467k" @default.
• W2085663480 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25382374" @default.
• W2085663480 hasPublicationYear "2014" @default.
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