Focused On-demand Library for Acyl-coenzyme A thioesterase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised 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.

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

Q86TX2

UPID:

ACOT1_HUMAN

Alternative names:

CTE-I; CTE-Ib; Inducible cytosolic acyl-coenzyme A thioester hydrolase; Long chain acyl-CoA thioester hydrolase; Palmitoyl-coenzyme A thioesterase

Alternative UPACC:

Q86TX2; A1L173; Q3I5F9

Background:

Acyl-coenzyme A thioesterase 1, known by alternative names such as CTE-I and Long chain acyl-CoA thioesterase, plays a crucial role in lipid metabolism. It catalyzes the hydrolysis of acyl-CoAs to free fatty acids and coenzyme A, particularly acting on long chain fatty acyl-CoAs (C12-C20). This enzymatic activity is vital for regulating intracellular levels of these molecules.

Therapeutic significance:

Understanding the role of Acyl-coenzyme A thioesterase 1 could open doors to potential therapeutic strategies. Its involvement in lipid metabolism suggests its potential impact on metabolic disorders, offering a promising avenue for research and drug development.