Focused On-demand Library for Hydroxymethylglutaryl-CoA lyase, mitochondrial

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P35914

UPID:

HMGCL_HUMAN

Alternative names:

3-hydroxy-3-methylglutarate-CoA lyase

Alternative UPACC:

P35914; B4DUP4; B7UCC6; D3Y5K7; Q6IBC0; Q96FP8

Background:

Hydroxymethylglutaryl-CoA lyase, mitochondrial, also known as 3-hydroxy-3-methylglutarate-CoA lyase, plays a pivotal role in ketogenesis and leucine catabolism. This enzyme catalyzes the cleavage of (S)-3-hydroxy-3-methylglutaryl-CoA into acetyl-CoA and acetoacetate, essential for energy production and lipid synthesis.

Therapeutic significance:

The deficiency of Hydroxymethylglutaryl-CoA lyase, mitochondrial, leads to 3-hydroxy-3-methylglutaryl-CoA lyase deficiency. This autosomal recessive disease manifests in acute symptoms like vomiting, seizures, and metabolic acidosis, potentially progressing to coma or fatal outcomes. Understanding its role could pave the way for innovative treatments.