AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Isocitrate dehydrogenase [NAD] subunit beta, mitochondrial

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

O43837

UPID:

IDH3B_HUMAN

Alternative names:

Isocitric dehydrogenase subunit beta; NAD(+)-specific ICDH subunit beta

Alternative UPACC:

O43837; B2RDR1; D3DVX2; D3DVX3; O95106; Q5JXS8; Q9NQ06; Q9NQ07; Q9NUZ0; Q9UEX0; Q9UG99

Background:

Isocitrate dehydrogenase [NAD] subunit beta, mitochondrial, also known as Isocitric dehydrogenase subunit beta and NAD(+)-specific ICDH subunit beta, plays a pivotal role in cellular metabolism. It facilitates the assembly and ensures the full activity of the enzyme catalyzing the decarboxylation of isocitrate into alpha-ketoglutarate, a critical step in the citric acid cycle. The optimal function of this enzyme requires the cooperative interaction of its subunits within the mitochondrial matrix.

Therapeutic significance:

Given its involvement in Retinitis pigmentosa 46, a condition characterized by progressive vision loss, understanding the role of Isocitrate dehydrogenase [NAD] subunit beta could open doors to potential therapeutic strategies. Targeting the metabolic pathways influenced by this protein might offer new avenues for treatment.

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