Focused On-demand Library for Diphosphoinositol polyphosphate phosphohydrolase NUDT4B

Details

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.


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 top-notch dedicated system is used to design specialised 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.


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
A0A024RBG1

UPID:
NUD4B_HUMAN

ALTERNATIVE NAMES:
Nucleoside diphosphate-linked moiety X motif 4B; Nudix hydrolase 4B

ALTERNATIVE UPACC:
A0A024RBG1

BACKGROUND:
The enzyme Diphosphoinositol polyphosphate phosphohydrolase NUDT4B, alternatively known as Nudix hydrolase 4B, is integral to cellular signaling processes. It specifically targets and cleaves beta-phosphate from diphosphate groups in key signaling molecules like PP-InsP5, PP-InsP4, and [PP]2-InsP4. This action suggests a significant function in signal transduction pathways. NUDT4B also demonstrates specificity in hydrolyzing dinucleoside oligophosphate Ap6A, producing ADP and p4a, and can hydrolyze 5-phosphoribose 1-diphosphate. Its interaction with U8 snoRNA further highlights its diverse biological roles.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Diphosphoinositol polyphosphate phosphohydrolase NUDT4B could open doors to potential therapeutic strategies.

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