AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Diphosphomevalonate decarboxylase

Available from Reaxense
Predicted by Alphafold

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P53602

UPID:

MVD1_HUMAN

Alternative names:

Mevalonate (diphospho)decarboxylase; Mevalonate pyrophosphate decarboxylase

Alternative UPACC:

P53602; Q53Y65

Background:

Diphosphomevalonate decarboxylase, also known as Mevalonate (diphospho)decarboxylase or Mevalonate pyrophosphate decarboxylase, plays a pivotal role in the mevalonate pathway. This enzyme catalyzes the ATP-dependent decarboxylation of (R)-5-diphosphomevalonate to isopentenyl diphosphate (IPP), a precursor vital for isoprenoids and sterol synthesis.

Therapeutic significance:

The enzyme's association with Porokeratosis 7, multiple types, a disorder characterized by abnormal keratinization leading to neoplasms, underscores its therapeutic potential. Targeting Diphosphomevalonate decarboxylase could pave the way for innovative treatments for this and related keratinization disorders.

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