Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI).

@article{Singh2003SuccessfulSV,
  title={Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI).},
  author={Juswinder Singh and Claudio E Chuaqui and P. Ann Boriack-Sjodin and Wen Cherng Lee and Timothy W Pontz and Michael J. Corbley and H-Kam Cheung and Robert M. Arduini and Jonathan N Mead and Miki N Newman and James L Papadatos and Scott Bowes and Serene Josiah and Leona E Ling},
  journal={Bioorganic & medicinal chemistry letters},
  year={2003},
  volume={13 24},
  pages={4355-9}
}
We describe the discovery, using shape-based virtual screening, of a potent, ATP site-directed inhibitor of the TbetaRI kinase, an important and novel drug target for fibrosis and cancer. The first detailed report of a TbetaRI kinase small molecule co-complex confirms the predicted binding interactions of our small molecule inhibitor, which stabilizes the inactive kinase conformation. Our results validate shape-based screening as a powerful tool to discover useful leads against a new drug… CONTINUE READING

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