This article was published in ACTA Pharmaceutica Sinica B; V.9 No.5 September 2019; including results from StarDrop.

Vincent Blay, Mu-Chun Li, Sunita P. Ho, Mashall L. Stoller, Hsing-Pang Hsieh, Douglas R. Houston

Abstract

Hepsin, a transmembrane serine protease abundant in renal endothelial cells, is a promising therapeutic target against several cancers, particularly prostate cancer. It is involved in the release and polymerization of uromodulin in the urine, which plays a role in kidney stone formation. In this work, we design new potential hepsin inhibitors for high activity, improved specificity towards hepsin, and promising ADMET properties. The ligands were developed in silico through a novel hierarchical pipeline...

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