AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome c oxidase subunit 1

Available from Reaxense
Predicted by Alphafold

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P00395

UPID:

COX1_HUMAN

Alternative names:

Cytochrome c oxidase polypeptide I

Alternative UPACC:

P00395; Q34770

Background:

Cytochrome c oxidase subunit 1, also known as Cytochrome c oxidase polypeptide I, 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 involvement in diseases such as Leber hereditary optic neuropathy, Mitochondrial complex IV deficiency, Recurrent myoglobinuria mitochondrial, sensorineural mitochondrial deafness, and Colorectal cancer, underscores its therapeutic significance. Understanding the role of Cytochrome c oxidase subunit 1 could open doors to potential therapeutic strategies, offering hope for interventions in mitochondrial disorders and conditions linked to mitochondrial dysfunction.

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