AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NADH-ubiquinone oxidoreductase chain 5

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.

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

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P03915

UPID:

NU5M_HUMAN

Alternative names:

NADH dehydrogenase subunit 5

Alternative UPACC:

P03915; Q34773; Q8WCY3

Background:

NADH-ubiquinone oxidoreductase chain 5, also known as NADH dehydrogenase subunit 5, plays a pivotal role in cellular energy production. As a core component of the mitochondrial membrane respiratory chain Complex I, it facilitates electron transfer from NADH to ubiquinone, a critical step in the mitochondrial ATP synthesis process.

Therapeutic significance:

The protein is implicated in several mitochondrial disorders, including Leber hereditary optic neuropathy, Leigh syndrome, and Mitochondrial encephalomyopathy with lactic acidosis and stroke-like episodes syndrome. These conditions underscore the protein's crucial role in mitochondrial function and highlight the potential for targeted therapeutic strategies to mitigate these debilitating diseases.

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