Successful shape-Based virtual screening: The discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI)

Bioorganic & Medicinal Chemistry Letters
2003.0

Abstract

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 target.

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