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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.