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

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.