Focused On-demand Library for Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q6PFW1

UPID:

VIP1_HUMAN

Alternative names:

Diphosphoinositol pentakisphosphate kinase 1; Histidine acid phosphatase domain-containing protein 2A; IP6 kinase; Inositol pyrophosphate synthase 1; InsP6 and PP-IP5 kinase 1; VIP1 homolog

Alternative UPACC:

Q6PFW1; O15082; Q5HYF8; Q7Z3A7; Q86TE7; Q86UV3; Q86UV4; Q86XW8; Q8IZN0

Background:

Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1, also known as Diphosphoinositol pentakisphosphate kinase 1, plays a pivotal role in cellular processes by synthesizing inositol pyrophosphates such as PP-InsP5 and (PP)2-InsP4. These compounds are crucial for regulating apoptosis, vesicle trafficking, cytoskeletal dynamics, and insulin signaling. The kinase is activated under hyperosmotic stress, highlighting its importance in cellular stress responses.

Therapeutic significance:

Understanding the role of Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1 could open doors to potential therapeutic strategies.