Focused On-demand Library for Casein kinase I isoform epsilon

Focused On-demand Libraries - Reaxense 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.

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted 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.

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

Reaxense

upacc

P49674

UPID:

KC1E_HUMAN

Alternative names:

Alternative UPACC:

P49674

Background:

Casein kinase I isoform epsilon, identified by its accession number P49674, plays a pivotal role in various cellular processes. It is known for its preferential utilization of acidic proteins such as caseins. This kinase is a key player in the Wnt signaling pathway, phosphorylating components like DVL1 and DVL2, and is implicated in the regulation of the circadian clock by controlling the phosphorylation and stability of PER1 and PER2. Its ability to inhibit cytokine-induced granulocytic differentiation highlights its regulatory versatility.

Therapeutic significance:

Understanding the role of Casein kinase I isoform epsilon could open doors to potential therapeutic strategies. Its involvement in critical signaling pathways and cellular processes underscores its potential as a target for drug discovery, aiming to modulate its activity for therapeutic benefits.