Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
P05981
UPID:
HEPS_HUMAN
Alternative names:
Transmembrane protease serine 1
Alternative UPACC:
P05981; B2RDS4
Background:
Serine protease hepsin, also known as Transmembrane protease serine 1, is a critical enzyme that cleaves extracellular substrates, aiding in the proteolytic processing of growth factors like HGF and MST1/HGFL. It plays a pivotal role in cell growth and maintaining cell morphology, as well as in the proteolytic processing of ACE2 and urinary UMOD, essential for UMOD polymerization.
Therapeutic significance:
Understanding the role of Serine protease hepsin could open doors to potential therapeutic strategies, especially considering its involvement in crucial biological processes such as growth factor processing and cell morphology maintenance.