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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q8NI60

UPID:
COQ8A_HUMAN

ALTERNATIVE NAMES:
Chaperone activity of bc1 complex-like; Coenzyme Q protein 8A; aarF domain-containing protein kinase 3

ALTERNATIVE UPACC:
Q8NI60; Q5T7A5; Q63HK0; Q8NCJ6; Q9HBQ1; Q9NQ67

BACKGROUND:
The protein Atypical kinase COQ8A, mitochondrial, distinguished by its alternative names such as Chaperone activity of bc1 complex-like, is pivotal in ubiquinone (coenzyme Q) biosynthesis, essential for cellular energy production. It uniquely binds ADP over ATP and is speculated to function as a small molecule kinase within the ubiquinone pathway.

THERAPEUTIC SIGNIFICANCE:
Linked to the rare Coenzyme Q10 deficiency, primary, 4, COQ8A's dysfunction manifests in severe neurological symptoms. Targeting COQ8A's pathway offers a promising avenue for developing treatments for this debilitating disorder.

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