European Journal of Medicinal Chemistry 2010-04-01

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.

Andrey A Toropov, Alla P Toropova, Ivan Raska, Emilio Benfenati

Index: Eur. J. Med. Chem. 45 , 1639-47, (2010)

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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.Copyright (c) 2009 Elsevier Masson SAS. All rights reserved.