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

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q8N1Q8

UPID:
THEM5_HUMAN

ALTERNATIVE NAMES:
Acyl-coenzyme A thioesterase 15; Thioesterase superfamily member 5

ALTERNATIVE UPACC:
Q8N1Q8; Q5T1C3

BACKGROUND:
The enzyme Acyl-coenzyme A thioesterase THEM5, with alternative names Acyl-coenzyme A thioesterase 15 and Thioesterase superfamily member 5, is crucial for mitochondrial fatty acid metabolism. It specifically targets long-chain fatty acyl-CoA substrates, showing a preference for unsaturated long-chain fatty acid-CoA esters, and is vital in the remodeling of the mitochondrial lipid cardiolipin, thereby ensuring normal mitochondrial functionality.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Acyl-coenzyme A thioesterase THEM5 holds promise for unveiling novel therapeutic avenues.

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