Focused On-demand Library for Tryptophan 2,3-dioxygenase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

Our high-tech, dedicated method is applied to construct targeted 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.

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

Reaxense

upacc

P48775

UPID:

T23O_HUMAN

Alternative names:

Tryptamin 2,3-dioxygenase; Tryptophan oxygenase; Tryptophan pyrrolase; Tryptophanase

Alternative UPACC:

P48775; A8K053

Background:

Tryptophan 2,3-dioxygenase, also known as Tryptamin 2,3-dioxygenase, Tryptophan oxygenase, Tryptophan pyrrolase, and Tryptophanase, plays a pivotal role in tryptophan metabolism. It catalyzes the first step in the kynurenine pathway, converting L-tryptophan to N-formyl-L-kynurenine. This enzyme's activity is crucial for regulating tryptophan levels and serotonin production in the body.

Therapeutic significance:

Hypertryptophanemia, a condition marked by elevated tryptophan and serotonin levels, is directly linked to mutations affecting Tryptophan 2,3-dioxygenase. Understanding the enzyme's function could lead to novel treatments for this autosomal recessive disorder, highlighting its therapeutic potential.