AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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 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.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.

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