Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors.

@article{Lan2012MolecularMS,
  title={Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors.},
  author={Ping Lan and Zhiwei Wu and Wan-Na Chen and Ping-Hua Sun and Weimin Chen},
  journal={Journal of molecular modeling},
  year={2012},
  volume={18 3},
  pages={973-90}
}
Presently, an in silico modeling was carried out on a series of 63 phosphonic acid-containing thiazole derivatives as fructose-1,6-bisphosphatase (FBPase) inhibitors using CoMFA/CoMSIA and molecular docking methods. The CoMFA and CoMSIA models using 51 molecules in the training set gave r (cv) (2) values of 0.675 and 0.619, r ( 2 ) values of 0.985 and 0.979, respectively. The systemic external validation indicated that our CoMFA and CoMSIA models possessed high predictive powers with r (0) (2… CONTINUE READING

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