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• W2022369481 abstract "Three different splits into the subtraining set (n = 22), the set of calibration (n = 21), and the test set (n = 12) of 55 antineoplastic agents have been examined. By the correlation balance of SMILES-based optimal descriptors quite satisfactory models for the octanol/water partition coefficient have been obtained on all three splits. The correlation balance is the optimization of a one-variable model with a target function that provides both the maximal values of the correlation coefficient for the subtraining and calibration set and the minimum of the difference between the above-mentioned correlation coefficients. Thus, the calibration set is a preliminary test set." @default.
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• W2022369481 date "2010-04-01" @default.
• W2022369481 modified "2023-10-10" @default.
• W2022369481 title "QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations" @default.
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• W2022369481 doi "https://doi.org/10.1016/j.ejmech.2009.12.043" @default.
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