AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Kynurenine 3-monooxygenase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

O15229

UPID:

KMO_HUMAN

Alternative names:

Kynurenine 3-hydroxylase

Alternative UPACC:

O15229; A2A2U8; A2A2U9; A2A2V0; Q5SY07; Q5SY08; Q5SY09

Background:

Kynurenine 3-monooxygenase, also known as Kynurenine 3-hydroxylase, plays a crucial role in the metabolism of tryptophan by catalyzing the hydroxylation of L-kynurenine to form 3-hydroxy-L-kynurenine. This enzyme is pivotal in the synthesis of quinolinic acid, a compound with neurotoxic properties that acts as an NMDA receptor antagonist, influencing brain development, synaptogenesis, and apoptosis.

Therapeutic significance:

Understanding the role of Kynurenine 3-monooxygenase could open doors to potential therapeutic strategies. Its involvement in the synthesis of quinolinic acid, which affects NMDA receptor signaling, highlights its potential impact on neurological conditions and its importance in developing treatments for diseases related to NMDA receptor dysfunction.

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