Focused On-demand Library for Caspase-4

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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.







Alternative names:

ICE and Ced-3 homolog 2; ICE(rel)-II; Mih1; Protease TX

Alternative UPACC:

P49662; A2NHL8; A2NHL9; A2NHM0; B3KPZ9; B4DJH5; B4E2D2; O95601; Q7KYX7; Q9UG96


Caspase-4, known by alternative names such as ICE and Ced-3 homolog 2, plays a pivotal role in inflammatory responses and cell death mechanisms. It acts as an effector in the non-canonical inflammasome pathway, mediating lipopolysaccharide (LPS)-induced pyroptosis, and is involved in the activation of NLRP3 and NLRP6 inflammasomes. Its ability to cleave key proteins like CGAS, GSDMD, and IL18 underscores its critical function in immune defense.

Therapeutic significance:

Understanding the role of Caspase-4 could open doors to potential therapeutic strategies. Its involvement in pyroptosis and cytokine secretion, crucial for controlling bacterial infections and triggering mucosal inflammation, highlights its potential as a target in treating inflammatory diseases and infections.

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