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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.