Focused On-demand Library for NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


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


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
O75489

UPID:
NDUS3_HUMAN

ALTERNATIVE NAMES:
Complex I-30kD; NADH-ubiquinone oxidoreductase 30 kDa subunit

ALTERNATIVE UPACC:
O75489; B2R9J1; B4DFM8; Q9UNQ8

BACKGROUND:
The mitochondrial protein, NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, is crucial for the catalytic activity and assembly of Complex I, facilitating electron transfer in the respiratory chain. Known alternatively as Complex I-30kD or NADH-ubiquinone oxidoreductase 30 kDa subunit, it underscores the intricate process of oxidative phosphorylation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of NADH dehydrogenase [ubiquinone] iron-sulfur protein 3 could open doors to potential therapeutic strategies for addressing mitochondrial complex I deficiency, nuclear type 8, and its associated spectrum of clinical disorders, from encephalopathy to neurodegenerative diseases.

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