Focused On-demand Library for Caspase recruitment domain-containing protein 8

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9Y2G2

UPID:

CARD8_HUMAN

Alternative names:

CARD-inhibitor of NF-kappa-B-activating ligand; Tumor up-regulated CARD-containing antagonist of CASP9

Alternative UPACC:

Q9Y2G2; B5KVR6; B5KVR8; B7Z496; B7Z4A2; E5RFV9; E9PEM7; G3XAM9; Q6PGP8; Q96P82

Background:

Caspase recruitment domain-containing protein 8 (CARD8) functions as an inflammasome sensor, crucial for innate immunity. It activates in response to pathogen-associated signals, leading to pyroptosis of CD4(+) T-cells and macrophages. CARD8 recognizes specific pathogens, including HIV-1 protease activity, and mediates CARD8 inflammasome activation. It also negatively regulates the NLRP3 inflammasome, highlighting its multifaceted role in immune response.

Therapeutic significance:

CARD8's involvement in inflammatory bowel disease 30, through variant rs2043211, underscores its potential as a therapeutic target. Understanding CARD8's role could open doors to novel strategies for treating inflammatory and autoimmune diseases, offering hope for patients with conditions like Crohn's disease and ulcerative colitis.