Focused On-demand Library for Pterin-4-alpha-carbinolamine dehydratase

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Reaxense

upacc

P61457

UPID:

PHS_HUMAN

Alternative names:

4-alpha-hydroxy-tetrahydropterin dehydratase; Dimerization cofactor of hepatocyte nuclear factor 1-alpha; Phenylalanine hydroxylase-stimulating protein; Pterin carbinolamine dehydratase

Alternative UPACC:

P61457; P70519; P80095; Q9D930

Background:

Pterin-4-alpha-carbinolamine dehydratase plays a crucial role in tetrahydrobiopterin biosynthesis, essential for neurotransmitter synthesis. It prevents the formation of 7-pterins and accelerates quinonoid-BH2 formation. Additionally, it acts as a coactivator for HNF1A and HNF1B-dependent transcription, influencing hepatocyte nuclear factor 1-alpha dimerization and transcriptional activity.

Therapeutic significance:

Linked to Hyperphenylalaninemia, BH4-deficient, D, a metabolic disorder affecting neurotransmitter synthesis, understanding Pterin-4-alpha-carbinolamine dehydratase's function could lead to novel therapeutic strategies for treating this condition.