Focused On-demand Library for Serine/threonine-protein kinase Chk2

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Receptor.AI
 
UPACC
O96017

UPID:
CHK2_HUMAN

ALTERNATIVE NAMES:
CHK2 checkpoint homolog; Cds1 homolog; Checkpoint kinase 2

ALTERNATIVE UPACC:
O96017; A8K3Y9; B7ZBF3; B7ZBF4; B7ZBF5; Q6QA03; Q6QA04; Q6QA05; Q6QA06; Q6QA07; Q6QA08; Q6QA10; Q6QA11; Q6QA12; Q6QA13; Q9HBS5; Q9HCQ8; Q9UGF0; Q9UGF1

BACKGROUND:
Checkpoint kinase 2, known as Chk2, is essential for DNA damage signaling and repair mechanisms. It activates or inhibits various substrates, including CDC25A, CDC25B, CDC25C, and BRCA1, to ensure proper cell cycle control and DNA integrity. Chk2's function as a tumor suppressor is highlighted by its ability to phosphorylate and activate p53/TP53, a key regulator of cell cycle arrest and apoptosis.

THERAPEUTIC SIGNIFICANCE:
Given Chk2's role in several cancers, including Li-Fraumeni syndrome 2, prostate cancer, and breast cancer, it represents a significant target for cancer therapy. The development of Chk2 inhibitors or modulators could provide new therapeutic options for patients with Chk2-related malignancies. Exploring the therapeutic potential of Serine/threonine-protein kinase Chk2 is crucial for advancing cancer treatment.

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