Title of article
Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
Author/Authors
Toropov، نويسنده , , Andrey A. and Rasulev، نويسنده , , Bakhtiyor F. and Leszczynska، نويسنده , , Danuta and Leszczynski، نويسنده , , Jerzy، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
5
From page
332
To page
336
Abstract
Optimal descriptors calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C60 in organic solvents. This approach provides improvement over the previous models. Statistical characteristics of the developed model are: n = 92, R2 = 0.9372, Q2 = 0.9339, s = 0.270, F = 1342 (training set); n = 28, R2 = 0.9151, R pred 2 = 0.9032 , s = 0.334, F = 280 (test set).
Journal title
Chemical Physics Letters
Serial Year
2008
Journal title
Chemical Physics Letters
Record number
1924145
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