Predicting anti-cancer activity of quinoline derivatives: CoMFA and CoMSIA approach.

@article{Vaidya2011PredictingAA,
  title={Predicting anti-cancer activity of quinoline derivatives: CoMFA and CoMSIA approach.},
  author={Ankur Vaidya and Abhishek Kumar Jain and Prashantha Kumar and Sushil Kumar Kashaw and Ram Kishore Agrawal},
  journal={Journal of enzyme inhibition and medicinal chemistry},
  year={2011},
  volume={26 6},
  pages={
          854-61
        }
}
The 3D quantitative structure-activity relationships of 31 quinoline nuclei containing compounds and their biological activity have been investigated to establish various models. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) studies resulted in reliable and significant computational models. The obtained CoMFA model showed high predictive ability with q(2) = 0.592, r(2) = 0.966 and standard error of estimation (SEE) = 0.167… CONTINUE READING
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