Focused On-demand Library for Inositol polyphosphate multikinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening 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.

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

Reaxense

upacc

Q8NFU5

UPID:

IPMK_HUMAN

Alternative names:

Inositol 1,3,4,6-tetrakisphosphate 5-kinase

Alternative UPACC:

Q8NFU5

Background:

Inositol polyphosphate multikinase, also known as Inositol 1,3,4,6-tetrakisphosphate 5-kinase, plays a pivotal role in cellular processes by phosphorylating various inositol phosphates. This enzyme's activity is crucial for the production of inositol 1,3,4,5,6-pentakisphosphate and inositol hexakisphosphate, compounds essential for cellular signaling and homeostasis.

Therapeutic significance:

Understanding the role of Inositol polyphosphate multikinase could open doors to potential therapeutic strategies. Its involvement in MLKL-mediated necroptosis highlights its significance in cell death pathways, suggesting avenues for intervention in diseases where necroptosis is implicated.