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.

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 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

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.