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Sheng-lie Zhang, Yin-xiang Wei, Qian Li, Hao-peng Sun, Hui Peng and Qi-dong You Pharmacophore-Based Drug Design and Biological Evaluation of Novel ABCB1 Inhibitors Chemical Biology & Drug Design 81

Version of Record online: 26 DEC 2012 | DOI: 10.1111/cbdd.12081

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A 3D pharmacophore model was created based on known ABCB1 inhibitors with correlation coefficient of 0.94, comprising three hydrophobic features and one hydrogen bond acceptor. It was further validated and used to search our in-house 3D database for potential ABCB1 inhibitors. Among hit compounds, YZ-3, YZ-16 were identified by biological assays as potential leads to be developed in the designing of novel potent ABCB1 inhibitors.

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