Utility of Structural Information to Predict Drug Clearance from in Vitro Data

  • Lee, So-Young (Department of Bio and Brain Engineering, Korea Advanced Institute of Science and Technology) ;
  • Kim, Dong-Sup (Department of Bio and Brain Engineering, Korea Advanced Institute of Science and Technology)
  • Received : 2010.02.18
  • Accepted : 2010.05.30
  • Published : 2010.06.30


In the present research, we assessed the utility of the structural information of drugs for predicting human in vivo intrinsic clearance from in vitro intrinsic clearance data obtained by human hepatic microsome experiment. To compare with the observed intrinsic clearance, human intrinsic clearance values for 51 drugs were estimated by the classical methods using in vivo-in vitro scale-up and by the new methods using the in vitro experimental data and selected molecular descriptors of drugs by the forward selection technique together. The results showed that taking consideration of molecular descriptors into prediction from in vitro experimental data could improve the prediction accuracy. The in vitro experiment is very useful when the data can estimate in vivo data accurately since it can reduce the cost of drug development. Improvement of prediction accuracy in the present approach can enhance the utility of in vitro data.


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