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.
Keywords: ABC transporter, ABCG2, BCRP, camptothecin, high-throughput screening, irinotecan, multidrug resistance, QSAR analysis