QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.
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.
Toropov
Andrey A
AA
Institute of Geology and Geophysics, 100041, Khodzhibaev St. 49, Tashkent, Uzbekistan. aatoropov@yahoo.com
Toropova
Alla P
AP
Raska
Ivan
I
Benfenati
Emilio
E
D000970:Antineoplastic Agents / Q000737:chemistry*; D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
D000970:Antineoplastic Agents; D000442:Octanols; D014867:Water