Focused On-demand Library for Calcium/calmodulin-dependent protein kinase type 1D

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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.

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

Q8IU85

UPID:

KCC1D_HUMAN

Alternative names:

CaM kinase I delta; CaMKI-like protein kinase

Alternative UPACC:

Q8IU85; B0YIY0; Q9HD31

Background:

Calcium/calmodulin-dependent protein kinase type 1D (CaMK1D) is a pivotal enzyme in the CaMKK-CaMK1 signaling cascade. Triggered by calcium influx, it activates CREB-dependent gene transcription, influences granulocyte function, respiratory burst, and supports dendritic growth in hippocampal neurons. It plays a crucial role in neutrophil cell proliferation and respiratory burst activation, and is involved in hippocampal neuron nuclei's CREB1 activation and may influence apoptosis in erythroleukemia cells.

Therapeutic significance:

Understanding the role of Calcium/calmodulin-dependent protein kinase type 1D could open doors to potential therapeutic strategies, particularly in enhancing neuronal growth and function, as well as in modulating immune responses.