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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 top-notch dedicated system is used to design specialised 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.

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.

partner

Reaxense

upacc

Q01581

UPID:

HMCS1_HUMAN

Alternative names:

3-hydroxy-3-methylglutaryl coenzyme A synthase

Alternative UPACC:

Q01581; B2RDL8

Background:

Hydroxymethylglutaryl-CoA synthase, cytoplasmic, also known as 3-hydroxy-3-methylglutaryl coenzyme A synthase, plays a pivotal role in cholesterol biosynthesis. It catalyzes the critical step of condensing acetyl-CoA with acetoacetyl-CoA to form HMG-CoA. This intermediate is then converted into mevalonate by HMG-CoA reductase, a precursor for cholesterol and other essential biomolecules.

Therapeutic significance:

Understanding the role of Hydroxymethylglutaryl-CoA synthase could open doors to potential therapeutic strategies. Its central function in cholesterol synthesis makes it a compelling target for addressing disorders related to cholesterol metabolism.