Focused On-demand Library for Mevalonate kinase

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q03426

UPID:

KIME_HUMAN

Alternative names:

Alternative UPACC:

Q03426

Background:

Mevalonate kinase, encoded by the gene with accession number Q03426, plays a pivotal role in the biosynthesis of isoprenoids and cholesterol. It catalyzes the phosphorylation of mevalonate to mevalonate 5-phosphate, a crucial step in the metabolic pathway that leads to the production of vital cellular components.

Therapeutic significance:

The enzyme's dysfunction is linked to diseases such as Mevalonic aciduria, characterized by psychomotor retardation and dysmorphic features, and Hyperimmunoglobulinemia D with periodic fever syndrome, marked by recurrent fever episodes. Additionally, it is associated with Porokeratosis 3, indicating its broad impact on human health. Understanding the role of Mevalonate kinase could open doors to potential therapeutic strategies.