Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
P23677

UPID:
IP3KA_HUMAN

ALTERNATIVE NAMES:
Inositol 1,4,5-trisphosphate 3-kinase A

ALTERNATIVE UPACC:
P23677; Q8TAN3

BACKGROUND:
The enzyme Inositol-trisphosphate 3-kinase A, also referred to as Inositol 1,4,5-trisphosphate 3-kinase A, is essential for calcium signaling in cells. It achieves this by converting 1D-myo-inositol 1,4,5-trisphosphate into 1D-myo-inositol 1,3,4,5-tetrakisphosphate, thereby playing a key role in the regulation of intracellular calcium levels.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Inositol-trisphosphate 3-kinase A offers a promising pathway for the development of novel therapeutic approaches. Given its central role in managing calcium homeostasis, targeting this protein could provide new avenues for treating conditions associated with abnormal calcium signaling.

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