Focused On-demand Library for Acyl-coenzyme A thioesterase THEM4

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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.

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

Q5T1C6

UPID:

THEM4_HUMAN

Alternative names:

Carboxyl-terminal modulator protein; Thioesterase superfamily member 4

Alternative UPACC:

Q5T1C6; B2RBX2; Q96KR2

Background:

Acyl-coenzyme A thioesterase THEM4, also known as Carboxyl-terminal modulator protein and Thioesterase superfamily member 4, exhibits acyl-CoA thioesterase activity, targeting medium and long-chain fatty acyl-CoA substrates. It plays a crucial role in mitochondrial fatty acid metabolism and is involved in the apoptotic process through its regulation of AKT1 activity. Studies suggest THEM4 inhibits AKT1 phosphorylation, while others indicate it enhances AKT1 activity by promoting its phosphorylation and plasma membrane translocation.

Therapeutic significance:

Understanding the role of Acyl-coenzyme A thioesterase THEM4 could open doors to potential therapeutic strategies.