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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.


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


 

Fig. 1. The screening 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.


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
Q92551

UPID:
IP6K1_HUMAN

ALTERNATIVE NAMES:
Inositol hexaphosphate kinase 1

ALTERNATIVE UPACC:
Q92551; A8K157; A8MUX4; Q7L3I7; Q96E38

BACKGROUND:
The enzyme Inositol hexakisphosphate kinase 1, alternatively named Inositol hexaphosphate kinase 1, is integral to the biosynthesis of diphosphoinositol pentakisphosphate (InsP7/PP-InsP5) from inositol hexakisphosphate (InsP6), and PP-InsP4 from 1,3,4,5,6-pentakisphosphate (InsP5). These biochemical reactions are essential for maintaining the balance of inositol polyphosphates, which are critical for various cellular functions including signal transduction and energy conservation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Inositol hexakisphosphate kinase 1 offers a promising avenue for the development of novel therapeutic interventions. Given its central role in cellular metabolism and signaling, targeting this enzyme could lead to innovative treatments for diseases where these pathways are disrupted.

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