AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Epoxide hydrolase 1

Available from Reaxense
Predicted by Alphafold

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P07099

UPID:

HYEP_HUMAN

Alternative names:

Epoxide hydratase; Microsomal epoxide hydrolase

Alternative UPACC:

P07099; B2R8N0; Q5VTJ6; Q9NP75; Q9NPE7; Q9NQU6; Q9NQU7; Q9NQU8; Q9NQU9; Q9NQV0; Q9NQV1; Q9NQV2

Background:

Epoxide hydrolase 1, also known as microsomal epoxide hydrolase, plays a crucial role in the detoxification of epoxides through the hydrolysis process, transforming them into less reactive dihydrodiols. This enzyme is pivotal in the metabolism of endogenous lipids, including epoxide-containing fatty acids, and the breakdown of the endocannabinoid 2-arachidonoylglycerol (2-AG) into arachidonic acid and glycerol.

Therapeutic significance:

Understanding the role of Epoxide hydrolase 1 could open doors to potential therapeutic strategies.

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