AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Isocitrate dehydrogenase [NADP] cytoplasmic

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.

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 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O75874

UPID:

IDHC_HUMAN

Alternative names:

Cytosolic NADP-isocitrate dehydrogenase; IDPc; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase

Alternative UPACC:

O75874; Q567U4; Q6FHQ6; Q7Z3V0; Q93090; Q9NTJ9; Q9UKW8

Background:

Isocitrate dehydrogenase [NADP] cytoplasmic (IDH), with alternative names such as Cytosolic NADP-isocitrate dehydrogenase and Oxalosuccinate decarboxylase, plays a pivotal role in cellular metabolism. It catalyzes the NADP(+)-dependent oxidative decarboxylation of isocitrate to 2-ketoglutarate, a critical step in the citric acid cycle. This enzyme is essential for the production of NADPH, vital for biosynthesis pathways and maintaining corneal epithelial transparency.

Therapeutic significance:

IDH mutations, particularly affecting Arg-132, are implicated in the pathogenesis of gliomas, including high-grade glioblastoma multiforme. These mutations disrupt magnesium binding and the normal enzymatic conversion, leading to the accumulation of R(-)-2-hydroxyglutarate, associated with an increased risk of malignant brain tumors. Targeting these mutations offers a promising avenue for glioma therapy.

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