AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Bifunctional epoxide hydrolase 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P34913

UPID:

HYES_HUMAN

Alternative names:

-

Alternative UPACC:

P34913; B2Z3B1; B3KTU8; B3KUA0; G3V134; J3KPH7; Q16764; Q9HBJ1; Q9HBJ2

Background:

Bifunctional epoxide hydrolase 2 (BEH2) is a crucial enzyme with dual functionality. Its C-terminal domain breaks down potentially harmful epoxides, playing a vital role in xenobiotic metabolism. The N-terminal domain exhibits lipid phosphatase activity, targeting various phosphonooxy-hydroxy-octadecanoic acids and lyso-glycerophospholipids. This enzyme's activities are essential for maintaining physiological mediator levels and detoxifying toxic compounds.

Therapeutic significance:

Understanding the role of Bifunctional epoxide hydrolase 2 could open doors to potential therapeutic strategies. Its involvement in detoxifying harmful compounds and regulating lipid mediators highlights its potential as a target for developing treatments aimed at enhancing the body's natural detoxification processes.

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