Journal of Drug Metabolism & Toxicology
Open Access

Alexey V Raevsky

Publications

• Research Article
  Effect of Molecular Structure, Substrate and Docking Scores on the Prediction of the Inhibition Constants of P-glycoprotein Inhibitors
  Author(s): Mohsen Sharifi, Alexey V Raevsky and Taravat GhafourianMohsen Sharifi, Alexey V Raevsky and Taravat Ghafourian
  
  P-glycoprotein (P-gp) is a multispecific transporter which has a natural detoxification role. The inhibition of substrate transport by P-gp can be presented by a number of parameters, including percentage inhibition and IC50. Inhibition constant, Ki, is believed to be a more universal parameter allowing easy comparison of data from different substrate conditions. The aim of this investigation was to use molecular descriptors of the inhibitors, docking scores, and the parameters of the probe substrate for the development of Quantitative Structure-Activity Relationships (QSARs) for the prediction of P-gp inhibition constants. QSARs were developed using a number of data mining and pre-processing feature selection methods. A chi-square based regression tree followed by a boosted trees model were the most accurate in the estimation of Ki. The selected models incorporated molecular descript.. View More»
  DOI: 10.4172/2157-7609.1000217

  Abstract PDF

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