3D-QSAR predictions for α-cyclodextrin binding constants using quantum mechanically based descriptors

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• 作者：Lukas Linden^a ; Kai-Uwe Goss^a ; ^b ; Satoshi Endo^a ; ^c ; ^{satoshi.endo@urban.eng.osaka-cu.ac.jp}
• 关键词：α-Cyclodextrin (CD) ; Binding constant ; Inclusion complex ; Prediction
• 刊名：Chemosphere
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：169
• 期：Complete
• 页码：693-699
• 全文大小：552 K
• 卷排序：169

文摘

Successful prediction of α-cyclodextrin binding constants with a new 3D-QSAR model. The 3D-QSAR model uses local sigma profiles that emerge from the COSMO-RS theory. Comparison of the new 3D-QSAR model with two standard models. Accurate predictions of steric effects that influence the binding by the new model. Validation of the modeling approaches with a literature data set.