AI-ACCELERATED DRUG DISCOVERY

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

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.

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 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

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 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

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.

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