Focused On-demand Library for Pyrroline-5-carboxylate reductase 1, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
P32322

UPID:
P5CR1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P32322; A6NFM2; B4DMU0; Q6FHI4; Q96DI6; Q9HBQ4

BACKGROUND:
Pyrroline-5-carboxylate reductase 1, a mitochondrial enzyme, is essential for the synthesis of proline, a key amino acid. It efficiently uses NAD as a cofactor to catalyze the last step in proline biosynthesis and plays a significant role in the cellular defense against oxidative stress.

THERAPEUTIC SIGNIFICANCE:
Mutations in the gene encoding this enzyme are responsible for rare disorders such as Cutis laxa, autosomal recessive, 2B and 3B, which manifest in early aging and connective tissue weakness. Targeting Pyrroline-5-carboxylate reductase 1 offers a promising avenue for developing treatments for these genetic conditions.

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