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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


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.


We use our state-of-the-art dedicated workflow for designing focused 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
Q86Z02

UPID:
HIPK1_HUMAN

ALTERNATIVE NAMES:
Nuclear body-associated kinase 2

ALTERNATIVE UPACC:
Q86Z02; A6NJ34; O75125; Q5SQL2; Q5SQL4; Q5SQL5; Q8IYD7; Q8NDN5; Q8NEB6; Q8TBZ1

BACKGROUND:
The enzyme Homeodomain-interacting protein kinase 1, known alternatively as Nuclear body-associated kinase 2, orchestrates a variety of cellular processes including transcription regulation, apoptosis via TNF signaling, and response to oxidative stress. It phosphorylates key proteins such as DAXX and MYB, influencing their activity and localization. Additionally, HIPK1 is instrumental in developmental processes like lens formation and retinal lamination, and plays a role in angiogenesis and erythroid differentiation.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifunctional role of Homeodomain-interacting protein kinase 1 offers a promising pathway to uncovering new therapeutic strategies, especially in diseases where apoptosis, angiogenesis, and cellular stress response are dysregulated.

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