Focused On-demand Library for 3-hydroxyanthranilate 3,4-dioxygenase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P46952

UPID:

3HAO_HUMAN

Alternative names:

3-hydroxyanthranilate oxygenase; 3-hydroxyanthranilic acid dioxygenase

Alternative UPACC:

P46952; A6NE56; B4DIN2; Q53QZ7; Q8N6N9

Background:

3-Hydroxyanthranilate 3,4-dioxygenase, also known as 3-hydroxyanthranilate oxygenase or 3-hydroxyanthranilic acid dioxygenase, plays a crucial role in the kynurenine pathway of tryptophan degradation. This enzyme catalyzes the oxidative ring opening of 3-hydroxyanthranilate to 2-amino-3-carboxymuconate semialdehyde, a precursor to quinolinate, an important compound in NAD+ biosynthesis.

Therapeutic significance:

The enzyme's association with Vertebral, cardiac, renal, and limb defects syndrome 1, a congenital malformation syndrome, underscores its potential as a target for therapeutic intervention. Understanding the role of 3-hydroxyanthranilate 3,4-dioxygenase could open doors to potential therapeutic strategies.