Focused On-demand Library for Short-chain specific acyl-CoA dehydrogenase, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

Our high-tech, dedicated method is applied to construct 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 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.







Alternative names:

Butyryl-CoA dehydrogenase

Alternative UPACC:

P16219; P78331


Short-chain specific acyl-CoA dehydrogenase, mitochondrial, also known as Butyryl-CoA dehydrogenase, plays a pivotal role in mitochondrial fatty acid beta-oxidation. This process is crucial for breaking down fatty acids into acetyl-CoA, facilitating energy production from fats. The enzyme specifically targets acyl-CoAs with 4 to 6 carbon long primary chains, catalyzing the first step of fatty acid beta-oxidation by removing hydrogen from C-2 and C-3, leading to trans-2-enoyl-CoA formation.

Therapeutic significance:

Acyl-CoA dehydrogenase short-chain deficiency, a disease linked to mutations in the gene encoding this enzyme, manifests as acute acidosis and muscle weakness in infants, and lipid-storage myopathy in adults. Understanding the role of Short-chain specific acyl-CoA dehydrogenase could open doors to potential therapeutic strategies for treating this metabolic disorder.

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