Focused On-demand Library for Acetyl-coenzyme A thioesterase

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 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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening 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.

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

Q8WYK0

UPID:

ACO12_HUMAN

Alternative names:

Acyl-CoA thioester hydrolase 12; Acyl-coenzyme A thioesterase 12; Cytoplasmic acetyl-CoA hydrolase 1; START domain-containing protein 15

Alternative UPACC:

Q8WYK0; B3KVK9; Q5FWE9

Background:

Acetyl-coenzyme A thioesterase plays a pivotal role in cellular metabolism by catalyzing the hydrolysis of acyl-CoAs, thus regulating the levels of free fatty acids and coenzyme A. It shows a preference for acetyl-CoA, a critical molecule in energy production and lipid synthesis. Known by alternative names such as Acyl-CoA thioester hydrolase 12 and Cytoplasmic acetyl-CoA hydrolase 1, this enzyme is essential for maintaining cellular energy balance.

Therapeutic significance:

Understanding the role of Acetyl-coenzyme A thioesterase could open doors to potential therapeutic strategies. Its crucial function in energy metabolism and lipid synthesis positions it as a key target for interventions in metabolic disorders and diseases related to energy dysregulation.