Focused On-demand Library for NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Focused On-demand Libraries - Reaxense 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.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

P49821

UPID:

NDUV1_HUMAN

Alternative names:

Complex I-51kD; NADH dehydrogenase flavoprotein 1; NADH-ubiquinone oxidoreductase 51 kDa subunit

Alternative UPACC:

P49821; O60924; O60940; Q16104; Q6IBR3; Q96BF8; Q96HS7

Background:

NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, also known as Complex I-51kD, plays a pivotal role in cellular energy production. As a core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), it facilitates electron transfer from NADH to ubiquinone, crucial for ATP synthesis.

Therapeutic significance:

Linked to Mitochondrial complex I deficiency, nuclear type 4, a condition with autosomal recessive inheritance, this protein's dysfunction manifests in a spectrum of disorders, including neurodegenerative diseases and cardiomyopathy. Targeting its pathway could offer novel therapeutic avenues for these mitochondrial disorders.