AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Succinyl-CoA:3-ketoacid coenzyme A transferase 1, 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted 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 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

P55809

UPID:

SCOT1_HUMAN

Alternative names:

3-oxoacid CoA-transferase 1; Somatic-type succinyl-CoA:3-oxoacid CoA-transferase; Succinyl-CoA:3-oxoacid CoA transferase

Alternative UPACC:

P55809; B2R5V2; B7Z528

Background:

Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial, also known as 3-oxoacid CoA-transferase 1, plays a pivotal role in ketone body catabolism. It catalyzes the initial step of ketone body utilization in extrahepatic tissues, facilitating the conversion of acetoacetate into acetoacetyl-CoA, which is then metabolized for energy production. This enzyme operates as a dimer, with each subunit capable of forming enzyme-CoA thiolester intermediates, although only one subunit transfers the CoA moiety to the acceptor carboxylate.

Therapeutic significance:

The enzyme's deficiency is linked to Succinyl-CoA:3-oxoacid CoA transferase deficiency, a metabolic disorder characterized by episodic ketoacidosis. Understanding the role of Succinyl-CoA:3-ketoacid coenzyme A transferase 1 could open doors to potential therapeutic strategies for this condition.

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