Focused On-demand Library for Nucleoside diphosphate kinase B

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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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.

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

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:

Nucleoside diphosphate kinase B (NDKB), also known as nm23-H2, plays a pivotal role in nucleoside triphosphate synthesis excluding ATP. It employs a ping-pong mechanism for transferring the ATP gamma phosphate to the NDP beta phosphate. NDKB also acts as a negative regulator of Rho activity through its interaction with AKAP13/LBC. Beyond its enzymatic functions, NDKB serves as a transcriptional activator of the MYC gene, engaging with both single-stranded guanine- and cytosine-rich strands within the MYC gene promoter's NHE III(1) region. Its ability to bind and stabilize G-quadruplex (G4) DNA structures, alongside exhibiting histidine protein kinase activity, underscores its multifunctional nature.

Therapeutic significance:

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