AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Granzyme A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our associate 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 sreening 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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, known by alternative names such as CTL tryptase and Fragmentin-1, is a crucial protease found in the cytosolic granules of cytotoxic T-cells and NK-cells. It plays a pivotal role in the immune response by activating caspase-independent pyroptosis, leading to target cell death. This protein achieves its function by cleaving specific substrates like gasdermin-B, APEX1, and the nucleosome assembly protein SET, thereby disrupting their activities and inducing pyroptosis.

Therapeutic significance:

Understanding the role of Granzyme A could open doors to potential therapeutic strategies. Its unique mechanism of inducing cell death through pyroptosis highlights its potential as a target for developing treatments that could selectively eliminate diseased or cancerous cells without harming healthy tissues.

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