Focused On-demand Library for Nucleoside diphosphate kinase B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.