Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 use our state-of-the-art dedicated workflow for designing 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

Q9C000

UPID:

NLRP1_HUMAN

Alternative names:

Caspase recruitment domain-containing protein 7; Death effector filament-forming ced-4-like apoptosis protein; Nucleotide-binding domain and caspase recruitment domain

Alternative UPACC:

Q9C000; E9PE50; I6L9D9; Q9BZZ8; Q9BZZ9; Q9H5Z7; Q9H5Z8; Q9HAV8; Q9UFT4; Q9Y2E0

Background:

NACHT, LRR and PYD domains-containing protein 1, also known as NLRP1, plays a pivotal role in the immune response. It acts as a sensor component of the NLRP1 inflammasome, recognizing pathogen-associated signals and mediating inflammasome activation. This leads to pyroptosis, a form of programmed cell death, and the release of inflammatory cytokines. NLRP1's ability to bind ATP and its ATPase activity are crucial for its function in antiviral immunity and inflammation, particularly in the human airway epithelium.

Therapeutic significance:

NLRP1 is implicated in several diseases, including Vitiligo-associated multiple autoimmune disease, Palmoplantar carcinoma, Autoinflammation with arthritis and dyskeratosis, and Juvenile recurrent respiratory papillomatosis. These associations highlight NLRP1's potential as a therapeutic target. Understanding the role of NLRP1 could open doors to potential therapeutic strategies for these conditions.