AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Polyunsaturated fatty acid 5-lipoxygenase

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.

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 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P09917

UPID:

LOX5_HUMAN

Alternative names:

Arachidonate 5-lipoxygenase

Alternative UPACC:

P09917; B7ZLS0; E5FPY5; E5FPY7; E5FPY8; Q5JQ14

Background:

Arachidonate 5-lipoxygenase, a pivotal enzyme in the biosynthesis of leukotrienes, catalyzes the transformation of arachidonate to 5-hydroperoxyeicosatetraenoate and subsequently to leukotriene A4. These compounds are crucial mediators of inflammation. Beyond its primary role, this enzyme also processes oxidized fatty acids, generating specialized pro-resolving mediators like lipoxins and resolvins, which play significant roles in anti-inflammatory responses. Its activity extends to influencing dendritic cell migration, wound healing, and adaptive humoral immunity.

Therapeutic significance:

Understanding the role of Arachidonate 5-lipoxygenase could open doors to potential therapeutic strategies, particularly in managing inflammatory conditions and enhancing wound healing processes.

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