Focused On-demand Library for NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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 screening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.


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
Receptor.AI
 
UPACC
O15239

UPID:
NDUA1_HUMAN

ALTERNATIVE NAMES:
Complex I-MWFE; NADH-ubiquinone oxidoreductase MWFE subunit

ALTERNATIVE UPACC:
O15239

BACKGROUND:
The NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1, or Complex I-MWFE, is integral to mitochondrial function, aiding in electron transfer within the respiratory chain. This process is essential for the production of ATP, the cell's energy currency.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1 could open doors to potential therapeutic strategies for treating mitochondrial complex I deficiency, nuclear type 12. This disease's diverse manifestations underscore the importance of targeted research in unveiling new treatments.

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