期刊
COMPUTATIONAL BIOLOGY AND CHEMISTRY
卷 31, 期 2, 页码 127-128出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.compbiolchem.2007.02.002
关键词
carbon nanotubes; chiral vector; predictive modeling
Components of the chiral vector of carbon nanotubes have been examined in role of structural descriptors. Two-variable models of water solubility and octanol water partition coefficient calculated with components of the chiral vectors have quite good statistical characteristics. These are in case of the water solubility: n = 8, r(2) = 0.99998, s = 0.05338, F = 126,611 (training set); n = 8, r(2) = 0.9999, s = 0.09329, F = 674,556 (test set) and in case of octanol water partition coefficient: n = 8, r(2) = 0.9991, s = 0.3664, F = 2927 (training set); n = 8, r(2) = 0.9996, s = 0.2870 F= 5928 (test set). (c) 2007 Published by Elsevier Ltd.
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