Structure-Based Pharmacophore Modeling from Multicomplex: a Comprehensive Pharmacophore Generation of Protein Kinase CK2 and Virtual Screening Based on it for Novel Inhibitors.

@article{Sun2011StructureBasedPM,
  title={Structure-Based Pharmacophore Modeling from Multicomplex: a Comprehensive Pharmacophore Generation of Protein Kinase CK2 and Virtual Screening Based on it for Novel Inhibitors.},
  author={Haopeng Sun and Jia Zhu and Fei-hong Chen and Qidong You},
  journal={Molecular informatics},
  year={2011},
  volume={30 6-7},
  pages={579-92}
}
Protein kinase CK2, a member of the serine/threonine kinase family, is an attractive therapeutic target for anticancer combination therapy. A multiple structure-based modeling approach complemented with shape components was taken to build a reliable pharmacophore model for ATP-competitive CK2 inhibitors. The final model consisted of one hydrogen bond acceptor (HBA), one hydrogen bond donor (HBD), two hydrophobic (HY) features, several excluded volumes and shape constraints. In the validation… CONTINUE READING