Focused On-demand Library for Caspase-4

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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.


Our top-notch dedicated system is used to design specialised 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.


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
Receptor.AI
 
UPACC
P49662

UPID:
CASP4_HUMAN

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

BACKGROUND:
Caspase-4, also referred to as Protease TX, is a thiol protease critical for innate immunity, particularly in response to cytosolic bacteria. It directly binds to LPS, leading to its activation and subsequent cleavage of GSDMD, which is essential for pyroptosis. Additionally, Caspase-4's role extends to the secretion of mature cytokines downstream of pyroptosis, further emphasizing its significance in immune responses.

THERAPEUTIC SIGNIFICANCE:
The strategic manipulation of Caspase-4's activity offers a promising avenue for drug discovery, especially in the context of inflammatory and infectious diseases. Its central role in the non-canonical inflammasome pathway and cytokine secretion makes it an attractive target for developing novel therapeutic interventions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.