Focused On-demand Library for Purine nucleoside phosphorylase LACC1

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
Q8IV20

UPID:
LACC1_HUMAN

ALTERNATIVE NAMES:
Adenosine deaminase LACC1; Fatty acid metabolism-immunity nexus; Guanosine phosphorylase LACC1; Laccase domain-containing protein 1; S-methyl-5'-thioadenosine phosphorylase LACC1

ALTERNATIVE UPACC:
Q8IV20; A2A3Z6; Q8N8X5

BACKGROUND:
Laccase domain-containing protein 1, known for its roles in fatty acid metabolism and immunity, is integral to purine nucleotide metabolism. It catalyzes the conversion of adenosine, guanosine, and inosine into their respective bases, playing a key role in macrophage bioenergetics and the innate immune response. This protein's activity is crucial for the purine nucleotide cycle, impacting cellular energy balance and the response to bacterial infections.

THERAPEUTIC SIGNIFICANCE:
The association of Laccase domain-containing protein 1 with juvenile arthritis underscores its therapeutic potential. By modulating purine metabolism and the innate immune response, targeting this protein could lead to innovative treatments for autoimmune and inflammatory disorders. Its role in macrophage metabolism and the immune response makes it a promising candidate for drug discovery.

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