Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds

@article{Ngo2016ComputationalPM,
  title={Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds},
  author={Trieu-Du Ngo and Thanh-Dao Tran and Minh-Tri Le and Khac-Minh Thai},
  journal={Molecular Diversity},
  year={2016},
  volume={20},
  pages={945-961}
}
The human P-glycoprotein (P-gp) efflux pump is of great interest for medicinal chemists because of its important role in multidrug resistance (MDR). Because of the high polyspecificity as well as the unavailability of high-resolution X-ray crystal structures of this transmembrane protein, ligand-based, and structure-based approaches which were machine learning, homology modeling, and molecular docking were combined for this study. In ligand-based approach, individual two-dimensional… CONTINUE READING

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Showing 1-10 of 93 references

2016) Be aware of error measures. Further studies on validation of predictive QSAR models

  • RoyK, RN Das, P Ambure, RB Aher
  • Chemometr Intell Lab 152:18–33
  • 2016
Highly Influential
3 Excerpts

Be aware of error measures . Further studies on validation of predictive QSAR models

  • RoyK, RN Das, P Ambure, RB Aher
  • Chemometr Intell Lab
  • 2016

Importance of applicability domain of QSAR models

  • K Roy, S Kar
  • 2015

Importance of applicability domain of QSAR models. In: Kunal R (ed) Quantitative Structure-activity relationships in drug design, predictive toxicology, and risk assessment

  • K Roy, S Kar
  • IGI Global,
  • 2015
1 Excerpt

On a simple approach for determining applicability domain of QSAR models

  • K Roy, S Kar, P Ambure
  • Chemometr Intell Lab 145:22–29
  • 2015
2 Excerpts

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