AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Epoxide hydrolase 3

Available from Reaxense
Predicted by Alphafold

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9H6B9

UPID:

EPHX3_HUMAN

Alternative names:

Abhydrolase domain-containing protein 9

Alternative UPACC:

Q9H6B9; A3KMR3

Background:

Epoxide hydrolase 3, also known as Abhydrolase domain-containing protein 9, plays a crucial role in the metabolism of fatty acids by catalyzing the hydrolysis of epoxide-containing fatty acids. It is particularly active against epoxyeicosatrienoic acids (EETs), including 8,9-EET, 9,10-EET, 11,12-EET, and 14,15-EET, as well as leukotoxin.

Therapeutic significance:

Understanding the role of Epoxide hydrolase 3 could open doors to potential therapeutic strategies. Its involvement in the metabolism of bioactive lipid mediators suggests its potential impact on inflammatory processes and cardiovascular diseases.

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