Focused On-demand Library for Acyl-coenzyme A thioesterase THEM4

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q5T1C6

UPID:
THEM4_HUMAN

ALTERNATIVE NAMES:
Carboxyl-terminal modulator protein; Thioesterase superfamily member 4

ALTERNATIVE UPACC:
Q5T1C6; B2RBX2; Q96KR2

BACKGROUND:
The protein Acyl-coenzyme A thioesterase THEM4, known alternatively as Carboxyl-terminal modulator protein and Thioesterase superfamily member 4, is pivotal in mitochondrial fatty acid metabolism. It exhibits specific acyl-CoA thioesterase activity towards C14 to C18 fatty acyl-CoA substrates. THEM4 is also implicated in the apoptotic process, potentially through its modulation of AKT1 activity, with conflicting reports on its exact influence on AKT1 phosphorylation and activity.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Acyl-coenzyme A thioesterase THEM4 holds promise for unveiling novel therapeutic avenues.

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