Focused On-demand Libraries - Receptor.AI 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 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
P28331

UPID:
NDUS1_HUMAN

ALTERNATIVE NAMES:
Complex I-75kD

ALTERNATIVE UPACC:
P28331; B4DIN9; B4DJA0; B4DPG1; B4DUC1; E7ENF3; Q53TR8; Q8N1C4; Q8TCC9

BACKGROUND:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase, the NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial, is integral for catalyzing electron transfer within Complex I. Its function is critical for the respiratory chain's efficiency, impacting cellular energy production. The protein also aids in the assembly of Complex I and its interaction with Complex III, essential for cellular respiration.

THERAPEUTIC SIGNIFICANCE:
The protein's association with mitochondrial complex I deficiency, nuclear type 5, underscores its clinical significance. This genetic disorder, resulting from mutations affecting the protein's gene, leads to diverse clinical manifestations, including severe neurodegenerative conditions. Targeting the NADH-ubiquinone oxidoreductase 75 kDa subunit could offer novel therapeutic avenues for treating these mitochondrial diseases.

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