Focused On-demand Libraries - Receptor.AI Collaboration


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 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
P07477

UPID:
TRY1_HUMAN

ALTERNATIVE NAMES:
Anionic trypsin I; Anionic trypsin-I; Beta-trypsin; Cationic trypsinogen; Pretrypsinogen I; Trypsin I; Trypsin-1

ALTERNATIVE UPACC:
P07477; A1A509; A6NJ71; B2R5I5; Q5NV57; Q7M4N3; Q7M4N4; Q92955; Q9HAN4; Q9HAN5; Q9HAN6; Q9HAN7

BACKGROUND:
The enzyme Serine protease 1, alternatively named Trypsin I or Beta-trypsin, is integral to the digestive system. It is distinguished by its ability to cleave specific synthetic substrates, showcasing its role in breaking down proteins into absorbable units. This activity is crucial for nutrient assimilation and overall health.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in hereditary pancreatitis, a painful condition characterized by pancreatic damage, Serine protease 1 is a key target for therapeutic intervention. Understanding the role of Serine protease 1 could open doors to potential therapeutic strategies, offering new avenues to mitigate the impact of genetic predispositions on pancreas health.

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