Focused On-demand Library for Bifunctional purine biosynthesis protein ATIC

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.







Alternative names:

AICAR transformylase/inosine monophosphate cyclohydrolase

Alternative UPACC:

P31939; A8K202; E9PBU3; Q13856; Q53S28


The Bifunctional purine biosynthesis protein ATIC, also known as AICAR transformylase/inosine monophosphate cyclohydrolase, plays a pivotal role in purine biosynthesis. It catalyzes the final two steps, transforming AICAR to FAICAR and then to IMP, crucial for DNA and RNA synthesis. Additionally, it converts thio-AICAR to 6-mercaptopurine ribonucleotide, aiding leukemia treatment.

Therapeutic significance:

ATIC deficiency leads to AICA-ribosuria, marked by intellectual disability, epilepsy, and congenital blindness. Understanding ATIC's role could unveil new therapeutic strategies for this and related purine biosynthesis disorders.

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