Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening.

@article{Taha2008DiscoveryON,
  title={Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening.},
  author={Mutasem O. Taha and Naji Atallah and Amal Al-Bakri and Catherine Paradis-Bleau and Hiba M Zalloum and Khaled Younis and Roger C. L{\'e}vesque},
  journal={Bioorganic & medicinal chemistry},
  year={2008},
  volume={16 3},
  pages={1218-35}
}
The pharmacophoric space of streptococcal MurF was explored using a set of 39 known inhibitors. Subsequently, genetic algorithm and multiple linear regression analysis were employed to select an optimal combination of pharmacophoric models and physicochemical descriptors that access self-consistent quantitative structure-activity relationship (QSAR) (r(2)=0.93,F=56.9,r(LOO)(2)=0.91,r(PRESS)(2) against eight external test inhibitors=0.75). Two orthogonal pharmacophores (of cross-correlation r(2… CONTINUE READING

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