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  • Title: QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.
    Author: Toropov AA, Toropova AP, Raska I, Benfenati E.
    Journal: Eur J Med Chem; 2010 Apr; 45(4):1639-47. PubMed ID: 20106561.
    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.
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