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

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.

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.

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q14012

UPID:

KCC1A_HUMAN

Alternative names:

CaM kinase I; CaM kinase I alpha

Alternative UPACC:

Q14012; Q3KPF6

Background:

Calcium/calmodulin-dependent protein kinase type 1 (CaM kinase I), also known as CaM kinase I alpha, plays a pivotal role in the calcium-triggered CaMKK-CaMK1 signaling cascade. It regulates various cellular processes, including transcription activator activity, cell cycle progression, hormone production, and cell differentiation. This kinase is crucial for neurite outgrowth, axonal extension, and the formation of spines and synapses in hippocampal neurons, facilitating long-term potentiation and neuronal differentiation.

Therapeutic significance:

Understanding the role of Calcium/calmodulin-dependent protein kinase type 1 could open doors to potential therapeutic strategies.