High-Speed Screening and Quantitative SAR Analysis of Human ABC Transporter ABCG2 for Molecular Modeling of Anticancer Drugs to Circumvent Multidrug Resistance

摘要

The transport mechanism-based molecular design strategy would provide an effective tool for rationalized chemotherapy against tumors. To develop a platform for molecular modeling to circumvent multidrug resistance, we established new methods of high-speed screening for human ABCG2-drug interactions, quantitative structure-activity relationship (QSAR) analysis, and quantum chemical calculation for lead optimization.