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

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.

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

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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 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

Reaxense

upacc

P24752

UPID:

THIL_HUMAN

Alternative names:

Acetoacetyl-CoA thiolase; T2

Alternative UPACC:

P24752; B2R6H1; G3XAB4; Q96FG8

Background:

Acetyl-CoA acetyltransferase, mitochondrial, also known as Acetoacetyl-CoA thiolase (T2), is pivotal in the mitochondrial beta-oxidation pathway. It catalyzes the thiolytic cleavage of 3-oxoacyl-CoAs, facilitating the breakdown of fatty acids into acetyl-CoA. This enzyme's reversible action also supports ketone body metabolism by condensing acetyl-CoA molecules into acetoacetyl-CoA.

Therapeutic significance:

3-ketothiolase deficiency, a metabolic disorder linked to mutations in the ACAT1 gene encoding this enzyme, underscores its clinical importance. Understanding the role of Acetyl-CoA acetyltransferase could open doors to potential therapeutic strategies for treating this life-threatening condition.