Focused On-demand Library for 3-hydroxyisobutyryl-CoA hydrolase, 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 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 employ our advanced, specialised process to create targeted 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.







Alternative names:

3-hydroxyisobutyryl-coenzyme A hydrolase

Alternative UPACC:

Q6NVY1; D3DPI4; Q53GA8; Q53GF2; Q53RF7; Q53TC6; Q92931; Q9BS94


The 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial, known alternatively as 3-hydroxyisobutyryl-coenzyme A hydrolase, plays a crucial role in valine metabolism. It efficiently hydrolyzes 3-hydroxyisobutyryl-CoA (HIBYL-CoA) and has a high activity toward isobutyryl-CoA, indicating its potential involvement in isobutyryl-CoA dehydrogenase function and valine catabolism. Additionally, it can hydrolyze 3-hydroxypropanoyl-CoA.

Therapeutic significance:

3-hydroxyisobutyryl-CoA hydrolase deficiency, a disease linked to mutations in the gene encoding this protein, manifests as severely delayed psychomotor development, neurodegeneration, increased lactic acid, and brain lesions in the basal ganglia. Understanding the role of 3-hydroxyisobutyryl-CoA hydrolase could open doors to potential therapeutic strategies for treating this metabolic disorder.

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