AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 employ our advanced, specialised process to create 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.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

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.

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