Focused On-demand Library for Nucleoside diphosphate kinase B

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


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


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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P22392

UPID:
NDKB_HUMAN

ALTERNATIVE NAMES:
C-myc purine-binding transcription factor PUF; Histidine protein kinase NDKB; nm23-H2

ALTERNATIVE UPACC:
P22392; A8MWA3; Q1WM23; Q6LCT6

BACKGROUND:
The protein Nucleoside diphosphate kinase B, with alternative names such as C-myc purine-binding transcription factor PUF and Histidine protein kinase NDKB, is integral to the synthesis of nucleoside triphosphates other than ATP. It regulates Rho activity negatively by interacting with AKAP13/LBC and activates MYC gene transcription by binding to specific DNA regions. Notably, NDKB has a unique affinity for G-quadruplex (G4) DNA, binding to both folded and unfolded forms, which plays a crucial role in genomic stability and regulation. Additionally, its histidine protein kinase activity adds another layer to its biological significance.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Nucleoside diphosphate kinase B could open doors to potential therapeutic strategies.

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