Focused On-demand Library for Fructose-2,6-bisphosphatase TIGAR

Details

Focused On-demand Libraries - Receptor.AI 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. 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 screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


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
Receptor.AI
 
UPACC
Q9NQ88

UPID:
TIGAR_HUMAN

ALTERNATIVE NAMES:
TP53-induced glycolysis and apoptosis regulator; TP53-induced glycolysis regulatory phosphatase

ALTERNATIVE UPACC:
Q9NQ88; B2R840

BACKGROUND:
The protein Fructose-2,6-bisphosphatase TIGAR, also known as TP53-induced glycolysis and apoptosis regulator, is crucial for cellular energy metabolism. By lowering fructose-2,6-bisphosphate levels, TIGAR negatively regulates glycolysis, thereby activating the pentose phosphate pathway and enhancing NADPH production. This leads to a decrease in ROS content within cells, offering protection from oxidative stress and metabolic stress-induced cell death. TIGAR also plays a significant role in mitigating cardiac damage, intestinal regeneration, and providing neuroprotection against ischemic damage.

THERAPEUTIC SIGNIFICANCE:
The exploration of Fructose-2,6-bisphosphatase TIGAR's functions offers promising avenues for therapeutic intervention. Its capacity to modulate metabolic pathways, reduce oxidative stress, and support cell survival under adverse conditions positions it as a potential target in the development of novel treatments for various diseases.

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