AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Acyl-coenzyme A thioesterase THEM5

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q8N1Q8

UPID:

THEM5_HUMAN

Alternative names:

Acyl-coenzyme A thioesterase 15; Thioesterase superfamily member 5

Alternative UPACC:

Q8N1Q8; Q5T1C3

Background:

Acyl-coenzyme A thioesterase THEM5, also known as Acyl-coenzyme A thioesterase 15 and Thioesterase superfamily member 5, exhibits acyl-CoA thioesterase activity, preferentially targeting long-chain fatty acyl-CoA substrates like linoleoyl-CoA. It plays a pivotal role in mitochondrial fatty acid metabolism and the remodeling of mitochondrial lipid cardiolipin, essential for normal mitochondrial function.

Therapeutic significance:

Understanding the role of Acyl-coenzyme A thioesterase THEM5 could open doors to potential therapeutic strategies.

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