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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.