Computational models for predicting substrates or inhibitors of P-glycoprotein

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Lei Chen, Youyong Li, Huidong Yu, Liling Zhang and Tingjun Hou review in silico approaches and computational models for identifying substrates or inhibitors of P-gp. The advances in the datasets for model building and available computational models are summarized and the advantages and drawbacks of these models are outlined.

The authors also discuss the impact of the recently reported crystal structures of P-gp on potential breakthroughs in the computational modeling of P-gp substrates. Also, the challenges of developing reliable prediction models for P-gp inhibitors or substrates, as well as the strategies to surmount these challenges, are reviewed.

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