Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q9H078

UPID:
CLPB_HUMAN

ALTERNATIVE NAMES:
Suppressor of potassium transport defect 3

ALTERNATIVE UPACC:
Q9H078; B4DXJ7; B4DXP7; B4DXW4; E7EWN6; F8W7P6; Q8ND11; Q9H8Y0

BACKGROUND:
Mitochondrial disaggregase, known alternatively as Suppressor of potassium transport defect 3, is pivotal in the ATP-dependent protein disaggregase activity, ensuring the solubility of mitochondrial proteins. It activates RIG-I-mediated signal transduction, crucial for antiviral responses, and plays a role in granulocyte differentiation.

THERAPEUTIC SIGNIFICANCE:
Given its association with conditions like 3-methylglutaconic aciduria types 7B and 7A, and severe congenital neutropenia 9, the therapeutic exploration of Mitochondrial disaggregase offers promising avenues for addressing metabolic and immune system disorders.

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