Focused On-demand Library for Granzyme A

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused 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.


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
P12544

UPID:
GRAA_HUMAN

ALTERNATIVE NAMES:
CTL tryptase; Cytotoxic T-lymphocyte proteinase 1; Fragmentin-1; Granzyme-1; Hanukkah factor

ALTERNATIVE UPACC:
P12544; A4PHN1; Q6IB36

BACKGROUND:
Granzyme A, also referred to as Cytotoxic T-lymphocyte proteinase 1 or Hanukkah factor, is an abundant protease in cytotoxic T-cells and NK-cells. It is instrumental in delivering caspase-independent cell death signals through the immunological synapse. By cleaving key proteins such as gasdermin-B and APEX1, Granzyme A triggers pyroptosis, a form of programmed cell death distinct from apoptosis, facilitating the elimination of target cells.

THERAPEUTIC SIGNIFICANCE:
The exploration of Granzyme A's function offers a promising avenue for therapeutic intervention. Its ability to initiate pyroptosis in target cells presents a novel approach for the development of therapies aimed at combating infections and malignancies, by harnessing the body's own immune mechanisms to fight disease.

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