SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration.

@article{Lu2011SHAFTSAH,
  title={SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration.},
  author={Weiqiang Lu and Xiaofeng Liu and Xianwen Cao and Mengzhu Xue and Kangdong Liu and Zhenjiang Zhao and Xu Shen and Hualiang Jiang and Yufang Xu and Jin Huang and Honglin Li},
  journal={Journal of medicinal chemistry},
  year={2011},
  volume={54 10},
  pages={3564-74}
}
We described a prospective application of ligand-based virtual screening program SHAFTS to discover novel inhibitors for p90 ribosomal S6 protein kinase 2 (RSK2). Taking the putative 3D conformations of two weakly binding RSK2 NTKD inhibitors as query templates, SHAFTS was used to perform 3D similarity based virtual screening because of a lack of crystal structure of RSK2 protein, thus leading to the identification of several novel scaffolds that would have been missed by conventional 2D… CONTINUE READING

From This Paper

Topics from this paper.
15 Citations
0 References
Similar Papers

Citations

Publications citing this paper.
Showing 1-10 of 15 extracted citations

Similar Papers

Loading similar papers…