AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Aldehyde dehydrogenase family 3 member A2

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.

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

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

P51648

UPID:

AL3A2_HUMAN

Alternative names:

Aldehyde dehydrogenase 10; Fatty aldehyde dehydrogenase; Microsomal aldehyde dehydrogenase

Alternative UPACC:

P51648; Q6I9T3; Q93011; Q96J37

Background:

Aldehyde dehydrogenase family 3 member A2, also known as Fatty aldehyde dehydrogenase and Microsomal aldehyde dehydrogenase, plays a crucial role in lipid metabolism. It catalyzes the oxidation of medium and long-chain aliphatic aldehydes into fatty acids, impacting various biological processes. This enzyme is particularly active on aldehydes ranging from 6 to 24 carbons in length, including the conversion of hexadecenal derived from sphingosine 1-phosphate degradation to hexadecenoic acid.

Therapeutic significance:

The enzyme's dysfunction is linked to Sjoegren-Larsson syndrome, a condition marked by intellectual disability, spastic di- or tetraplegia, congenital ichthyosis, and other severe symptoms. Understanding the role of Aldehyde dehydrogenase family 3 member A2 could open doors to potential therapeutic strategies for this debilitating disorder.

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