AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Adenine phosphoribosyltransferase

Available from Reaxense
Predicted by Alphafold

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.

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.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

Reaxense

upacc

P07741

UPID:

APT_HUMAN

Alternative names:

-

Alternative UPACC:

P07741; G5E9J2; Q3KP55; Q68DF9

Background:

Adenine phosphoribosyltransferase plays a crucial role in nucleotide metabolism by catalyzing the conversion of adenine to AMP, utilizing phosphoribosyl pyrophosphate. This salvage pathway is essential for the efficient use of purine bases and energy conservation in cells.

Therapeutic significance:

The deficiency of Adenine phosphoribosyltransferase leads to the accumulation of 2,8-dihydroxyadenine, causing urolithiasis and potential renal failure. Targeting this protein's function could offer a novel approach to treating Adenine phosphoribosyltransferase deficiency by preventing the formation of harmful urinary stones.

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