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

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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.

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

O75489

UPID:

NDUS3_HUMAN

Alternative names:

Complex I-30kD; NADH-ubiquinone oxidoreductase 30 kDa subunit

Alternative UPACC:

O75489; B2R9J1; B4DFM8; Q9UNQ8

Background:

NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial, also known as Complex I-30kD or NADH-ubiquinone oxidoreductase 30 kDa subunit, 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:

The protein is linked to Mitochondrial complex I deficiency, nuclear type 8, a condition with autosomal recessive inheritance. This disease manifests in various severities, from lethal neonatal disease to adult-onset neurodegenerative disorders, highlighting the protein's potential as a target for therapeutic intervention.