AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NADH dehydrogenase [ubiquinone] iron-sulfur protein 8, 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

O00217

UPID:

NDUS8_HUMAN

Alternative names:

Complex I-23kD; NADH-ubiquinone oxidoreductase 23 kDa subunit; TYKY subunit

Alternative UPACC:

O00217; B2RB86; Q0VDA8

Background:

NADH dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial, also known as Complex I-23kD, plays a pivotal role in cellular energy production. As a core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), it is crucial for electron transfer from NADH through the respiratory chain, utilizing ubiquinone as an electron acceptor.

Therapeutic significance:

Linked to Mitochondrial complex I deficiency, nuclear type 2, a condition with a spectrum of disorders from lethal neonatal disease to adult-onset neurodegenerative disorders, understanding the role of NADH dehydrogenase [ubiquinone] iron-sulfur protein 8 could open doors to potential therapeutic strategies.

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