Focused On-demand Library for Acetyl-CoA acetyltransferase, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 screening 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P24752

UPID:
THIL_HUMAN

ALTERNATIVE NAMES:
Acetoacetyl-CoA thiolase; T2

ALTERNATIVE UPACC:
P24752; B2R6H1; G3XAB4; Q96FG8

BACKGROUND:
The enzyme Acetyl-CoA acetyltransferase, found in mitochondria and known alternatively as T2 or Acetoacetyl-CoA thiolase, plays a crucial role in fatty acid degradation and ketone body synthesis. It operates at the terminal step of the mitochondrial beta-oxidation pathway, converting 3-oxoacyl-CoAs into acetyl-CoA and facilitating energy production.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in 3-ketothiolase deficiency, a disorder resulting from ACAT1 gene mutations, Acetyl-CoA acetyltransferase represents a significant target for therapeutic intervention. Exploring its function further could lead to novel treatments for this and potentially other metabolic diseases.

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