Focused On-demand Libraries - Receptor.AI 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.


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 Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening 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 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
Q9Y239

UPID:
NOD1_HUMAN

ALTERNATIVE NAMES:
Caspase recruitment domain-containing protein 4

ALTERNATIVE UPACC:
Q9Y239; B4DTU3; Q549U4; Q8IWF5

BACKGROUND:
The Nucleotide-binding oligomerization domain-containing protein 1 (NOD1) serves as a critical sensor in the immune defense system, detecting invaders and initiating a cascade of immune responses. It specifically binds to gamma-D-glutamyl-meso-diaminopimelic acid, a component of bacterial cell walls, and facilitates the recruitment and activation of RIPK2. This interaction is crucial for the downstream activation of immune signaling pathways, including NF-kappa-B and MAP kinases, and the regulation of genes essential for the immune response, antiviral mechanisms, and autophagy.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Nucleotide-binding oligomerization domain-containing protein 1 unveils new avenues for the development of innovative therapeutic approaches.

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