Focused On-demand Library for NADH-ubiquinone oxidoreductase chain 1

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P03886

UPID:

NU1M_HUMAN

Alternative names:

NADH dehydrogenase subunit 1

Alternative UPACC:

P03886; C0JKH6; Q37523

Background:

NADH-ubiquinone oxidoreductase chain 1, also known as NADH dehydrogenase subunit 1, plays a pivotal role in cellular energy production. It is a core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), essential for electron transfer from NADH through the respiratory chain, utilizing ubiquinone as an electron acceptor.

Therapeutic significance:

This protein's malfunction is linked to severe diseases such as Leber hereditary optic neuropathy, mitochondrial encephalomyopathy with lactic acidosis, Alzheimer disease mitochondrial, and Type 2 diabetes mellitus. Understanding its role could lead to novel therapeutic strategies for these conditions.