Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
P05981

UPID:
HEPS_HUMAN

ALTERNATIVE NAMES:
Transmembrane protease serine 1

ALTERNATIVE UPACC:
P05981; B2RDS4

BACKGROUND:
The enzyme Serine protease hepsin, known alternatively as Transmembrane protease serine 1, contributes significantly to extracellular substrate cleavage and the processing of key growth factors, including HGF and MST1/HGFL. Its functions extend to cell growth, morphology, and the processing of ACE2 and UMOD, highlighting its importance in cellular maintenance and function.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Serine protease hepsin offers a promising avenue for developing therapeutic strategies, given its integral role in growth factor processing and cellular maintenance.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.