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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P54868

UPID:

HMCS2_HUMAN

Alternative names:

3-hydroxy-3-methylglutaryl coenzyme A synthase

Alternative UPACC:

P54868; B7Z8R3; D3Y5K6; Q5SZU2; Q6IBF4

Background:

Hydroxymethylglutaryl-CoA synthase, mitochondrial, also known as 3-hydroxy-3-methylglutaryl coenzyme A synthase, plays a pivotal role in ketogenesis. This enzyme catalyzes the first irreversible step, condensing acetyl-CoA into acetoacetyl-CoA to form HMG-CoA. Subsequently, HMG-CoA is converted by HMG-CoA reductase into mevalonate, a critical precursor in various biological pathways.

Therapeutic significance:

The enzyme's deficiency, 3-hydroxy-3-methylglutaryl-CoA synthase-2 deficiency, manifests as severe hypoketotic hypoglycemia, encephalopathy, and hepatomegaly. Understanding the role of Hydroxymethylglutaryl-CoA synthase could open doors to potential therapeutic strategies for this metabolic disorder.