Focused On-demand Library for Cytochrome c oxidase subunit 1

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.

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 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.