Focused On-demand Library for Diphosphoinositol polyphosphate phosphohydrolase NUDT4B

Focused On-demand Libraries - Reaxense 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.

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.

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 utilise our cutting-edge, exclusive workflow to develop 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.

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

A0A024RBG1

UPID:

NUD4B_HUMAN

Alternative names:

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

Alternative UPACC:

A0A024RBG1

Background:

Diphosphoinositol polyphosphate phosphohydrolase NUDT4B, also known as Nucleoside diphosphate-linked moiety X motif 4B or Nudix hydrolase 4B, plays a crucial role in cellular signal transduction. It is adept at cleaving beta-phosphate from diphosphate groups in various diphosphoinositol polyphosphates and dinucleoside oligophosphates, indicating its pivotal role in regulating intracellular signaling pathways. Additionally, NUDT4B is involved in the hydrolysis of 5-phosphoribose 1-diphosphate and binds U8 snoRNA, although it does not contribute to U8 snoRNA decapping activity.

Therapeutic significance:

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