Focused On-demand Library for Carboxypeptidase A2

Details

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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
P48052

UPID:
CBPA2_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P48052; A4D1M4; C9JIK1; Q53XS1; Q96A12; Q96QN3; Q9UCF1

BACKGROUND:
Carboxypeptidase A2, a zinc-containing enzyme, is integral to the catabolism of proteins and peptides, facilitating the hydrolysis of peptide bonds at the C-terminus of proteins. This enzyme's activity is essential for the proper digestion and utilization of dietary proteins.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Carboxypeptidase A2 offers a promising avenue for drug discovery. While direct links to specific diseases are yet to be established, the enzyme's critical role in protein metabolism positions it as a potential target for therapeutic intervention in conditions associated with protein digestion anomalies.

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