Focused On-demand Library for Acyl-coenzyme A thioesterase 11

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

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.

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

Q8WXI4

UPID:

ACO11_HUMAN

Alternative names:

Acyl-CoA thioester hydrolase 11; Adipose-associated thioesterase; Brown fat-inducible thioesterase; Palmitoyl-coenzyme A thioesterase

Alternative UPACC:

Q8WXI4; B1AQ22; D3DQ50; O75187; Q52LP1; Q53ER9; Q96DI1; Q9H883

Background:

Acyl-coenzyme A thioesterase 11, known by alternative names such as Acyl-CoA thioester hydrolase 11, Adipose-associated thioesterase, Brown fat-inducible thioesterase, and Palmitoyl-coenzyme A thioesterase, plays a pivotal role in lipid metabolism. It exhibits acyl-CoA thioesterase activity, preferentially targeting long chain fatty acyl-CoA thioesters like hexadecanoyl-CoA/palmitoyl-CoA and tetradecanoyl-CoA/myristoyl-CoA. These substrates are crucial in the mitochondrial beta-oxidation pathway, a fundamental process for energy production.

Therapeutic significance:

Understanding the role of Acyl-coenzyme A thioesterase 11 could open doors to potential therapeutic strategies, especially in disorders related to lipid metabolism and energy production.