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

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.

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

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.

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

Reaxense

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:

Serine/threonine-protein kinase Chk2, also known as CHK2 checkpoint homolog, plays a pivotal role in DNA damage response, cell cycle arrest, and apoptosis. It phosphorylates a range of effectors, including CDC25 phosphatases, BRCA2, p53/TP53, and MDM4, thereby regulating cell cycle progression, DNA repair, and apoptosis. Its activity is crucial for maintaining genomic stability and preventing the accumulation of DNA errors.

Therapeutic significance:

Chk2's involvement in Li-Fraumeni syndrome 2, prostate cancer, osteogenic sarcoma, and breast cancer underscores its critical role in cancer pathogenesis. Targeting Chk2 and its pathways offers a promising avenue for developing novel cancer therapies, particularly for tumors with genetic predispositions. Understanding the role of Serine/threonine-protein kinase Chk2 could open doors to potential therapeutic strategies.