AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Acetyl-CoA acetyltransferase, mitochondrial

Available from Reaxense
Predicted by Alphafold

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.

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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P24752

UPID:

THIL_HUMAN

Alternative names:

Acetoacetyl-CoA thiolase; T2

Alternative UPACC:

P24752; B2R6H1; G3XAB4; Q96FG8

Background:

Acetyl-CoA acetyltransferase, mitochondrial, also known as Acetoacetyl-CoA thiolase (T2), is pivotal in the mitochondrial beta-oxidation pathway. It catalyzes the thiolytic cleavage of 3-oxoacyl-CoAs, facilitating the breakdown of fatty acids into acetyl-CoA. This enzyme's reversible action also supports ketone body metabolism by condensing acetyl-CoA molecules into acetoacetyl-CoA.

Therapeutic significance:

3-ketothiolase deficiency, a metabolic disorder linked to mutations in the ACAT1 gene encoding this enzyme, underscores its clinical importance. Understanding the role of Acetyl-CoA acetyltransferase could open doors to potential therapeutic strategies for treating this life-threatening condition.

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