AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome c oxidase subunit 3

Available from Reaxense
Predicted by Alphafold

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.

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

P00414

UPID:

COX3_HUMAN

Alternative names:

Cytochrome c oxidase polypeptide III

Alternative UPACC:

P00414; Q14Y83

Background:

Cytochrome c oxidase subunit 3, also known as Cytochrome c oxidase polypeptide III, plays a pivotal role in the mitochondrial electron transport chain, driving oxidative phosphorylation. This enzyme is crucial for the reduction of oxygen to water, facilitating the transfer of electrons and protons necessary for ATP synthesis. Its function underscores the complex interplay within the respiratory chain, highlighting its importance in cellular energy production.

Therapeutic significance:

The protein's association with diseases such as Leber hereditary optic neuropathy, Mitochondrial complex IV deficiency, and Recurrent myoglobinuria mitochondrial underscores its clinical relevance. These conditions, ranging from visual impairment to severe multisystem disorders, underscore the therapeutic potential of targeting Cytochrome c oxidase subunit 3. Understanding its role could pave the way for innovative treatments for mitochondrial diseases, offering hope for patients affected by these genetic conditions.

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