Focused On-demand Library for Cytochrome c oxidase subunit NDUFA4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

O00483

UPID:

NDUA4_HUMAN

Alternative names:

Complex I-MLRQ; NADH-ubiquinone oxidoreductase MLRQ subunit

Alternative UPACC:

O00483; A4D109; Q6FHN5

Background:

Cytochrome c oxidase subunit NDUFA4, also known as Complex I-MLRQ and NADH-ubiquinone oxidoreductase MLRQ subunit, plays a pivotal role in the mitochondrial electron transport chain. It is a crucial component of cytochrome c oxidase, the enzyme responsible for the reduction of oxygen to water, facilitating oxidative phosphorylation and ATP synthesis. This process is vital for cellular energy production.

Therapeutic significance:

The protein is linked to Mitochondrial complex IV deficiency, nuclear type 21, a disorder marked by congenital lactic acidosis, encephalopathy, and motor dysfunction. Understanding the role of Cytochrome c oxidase subunit NDUFA4 could open doors to potential therapeutic strategies for this mitochondrial disorder.