Focused On-demand Library for Serine/threonine-protein kinase Chk1

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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.

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

O14757

UPID:

CHK1_HUMAN

Alternative names:

CHK1 checkpoint homolog; Cell cycle checkpoint kinase; Checkpoint kinase-1

Alternative UPACC:

O14757; A8K934; B4DDD0; B4DSK3; B5BTY6; F5H7S4; H2BI51

Background:

Serine/threonine-protein kinase Chk1, known as CHK1 checkpoint homolog, plays a pivotal role in DNA damage response, ensuring cell cycle arrest and DNA repair. It regulates the cell cycle by phosphorylating key substrates like CDC25A and CDC25C, inhibiting their activity to prevent cell cycle progression. Chk1's ability to phosphorylate RAD51 and TP53 underscores its critical function in maintaining genomic integrity by promoting DNA repair and cell cycle arrest.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase Chk1 could open doors to potential therapeutic strategies. Its central role in DNA damage response and cell cycle regulation makes it a promising target for developing treatments for diseases characterized by genomic instability.