An orientation sensitive approach in biomolecule interaction quantitative structure-activity relationship modeling and its application in ion-exchange chromatography

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• 作者：Jö ; rg Kittelmann^a ; Katharina M.H. Lang^a ; Marcel Ottens^b ; Jü ; rgen Hubbuch^a ; ^{Juergen.Hubbuch@kit.edu}
• 关键词：Quantitative structure&ndash ; activity relationship (QSAR) ; Predictive modeling ; Ion-exchange chromatography ; Binding orientation ; Retention modeling ; Isotherm
• 刊名：Journal of Chromatography A
• 出版年：2017
• 出版时间：27 January 2017
• 年：2017
• 卷：1482
• 期：Complete
• 页码：48-56
• 全文大小：2497 K
• 卷排序：1482

文摘

QSAR descriptor sets capture bio-molecule binding in IEX chromatography. Interaction planes capture steric hindrance and interaction space in QSAR descriptor. Electrostatic potential and hydrophilicity properties are mapped on molecule surface. Molecule binding is shown as function of structure, liquid phase pH and ionic strength. Predictive model for IEX chromatography includes wide range of pH and ionic strength.