Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C₆₀ solubility in organic solvents

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• 作者：Andrey A. Toropov ; Bakhtiyor F. Rasulev ; Danuta Leszczynska ; Jerzy Leszczynski
• 关键词：Antioxidant activity ; In vitro ; Rutin ; DPPH ; Hydroxyl radical
• 刊名：Chemical Physics Letters
• 出版年：2008
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：27 May 2008
• 卷：457
• 期：4-6
• 页码：332-336
• 文件大小：180 K

摘要

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, , s = 0.334, F = 280 (test set).