AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NACHT, LRR and PYD domains-containing protein 4

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96MN2

UPID:

NALP4_HUMAN

Alternative names:

Cancer/testis antigen 58; PAAD and NACHT-containing protein 2; PYRIN and NACHT-containing protein 2; PYRIN-containing APAF1-like protein 4; Ribonuclease inhibitor 2

Alternative UPACC:

Q96MN2; Q86W87; Q96AY6

Background:

NACHT, LRR, and PYD domains-containing protein 4, known by alternative names such as Cancer/testis antigen 58 and Ribonuclease inhibitor 2, plays a crucial role in inflammation and pathogen recognition. It acts as a negative regulator of the type I interferon signaling pathway through DTX4-mediated ubiquitination of TBK1, leading to its degradation. This protein also suppresses NF-kappaB induction by TNFA and IL1B, indicating a convergence point in cytokine signaling pathways.

Therapeutic significance:

Understanding the role of NACHT, LRR, and PYD domains-containing protein 4 could open doors to potential therapeutic strategies.

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