Focused On-demand Library for Acyl-coenzyme A thioesterase 8

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.

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 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.

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

O14734

UPID:

ACOT8_HUMAN

Alternative names:

Choloyl-coenzyme A thioesterase; HIV-Nef-associated acyl-CoA thioesterase; Peroxisomal acyl-CoA thioesterase 2; Peroxisomal acyl-coenzyme A thioester hydrolase 1; Peroxisomal long-chain acyl-CoA thioesterase 1; Thioesterase II

Alternative UPACC:

O14734; O15261; Q17RX4

Background:

Acyl-coenzyme A thioesterase 8, known by various names such as Choloyl-coenzyme A thioesterase and Peroxisomal acyl-CoA thioesterase 2, plays a crucial role in lipid metabolism. It catalyzes the hydrolysis of acyl-CoAs into free fatty acids and coenzyme A, regulating their intracellular levels. This enzyme exhibits versatility in substrate specificity, efficiently hydrolyzing medium-length acyl-CoAs and bile acid CoA esters, but not those with longer aliphatic chains. Its activity is pivotal in the metabolic regulation of peroxisome proliferation.

Therapeutic significance:

Understanding the role of Acyl-coenzyme A thioesterase 8 could open doors to potential therapeutic strategies. Its involvement in lipid metabolism and peroxisome proliferation highlights its significance in cellular processes, suggesting that targeting this enzyme could offer new avenues for treating metabolic disorders.