Focused On-demand Library for Caspase-1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P29466

UPID:

CASP1_HUMAN

Alternative names:

Interleukin-1 beta convertase; Interleukin-1 beta-converting enzyme; p45

Alternative UPACC:

P29466; B5MDZ1; Q53EY6; Q6DMQ1; Q6GSS3; Q6PI75; Q9UCN3

Background:

Caspase-1, also known as Interleukin-1 beta convertase, plays a pivotal role in inflammatory processes by cleaving precursors of cytokines IL1B and IL18, and the pyroptosis inducer GSDMD, into their active forms. It is central to cell immunity, initiating inflammatory responses and pyroptosis, a form of programmed cell death. Additionally, it activates CASP7 in response to bacterial infections and controls antiviral immunity by cleaving CGAS during DNA virus infections.

Therapeutic significance:

Understanding the role of Caspase-1 could open doors to potential therapeutic strategies, particularly in managing inflammatory diseases and infections. Its ability to initiate inflammatory responses and control cell death pathways makes it a promising target for drug discovery efforts aimed at modulating immune responses.