Focused On-demand Library for Calcium/calmodulin-dependent protein kinase type II subunit beta

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused 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 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

Q13554

UPID:

KCC2B_HUMAN

Alternative names:

Alternative UPACC:

Q13554; A4D2K0; A4D2K1; A4D2K2; A4D2K3; A4D2K4; A4D2K5; A4D2K6; O95437; O95438; O95599; Q9UGH7; Q9UGH8; Q9UGH9; Q9UNX0; Q9UNX7; Q9UP00; Q9Y5N4; Q9Y6F4

Background:

Calcium/calmodulin-dependent protein kinase type II subunit beta (CaMK2B) plays a pivotal role in neuronal plasticity, dendritic spine and synapse formation, and the regulation of sarcoplasmic reticulum Ca(2+) transport in skeletal muscle. Its kinase-independent action in bundling actin filaments underscores its structural significance in the reorganization of the actin cytoskeleton during neuronal plasticity, facilitating synaptic plasticity, long-term potentiation, and learning processes in the hippocampus.

Therapeutic significance:

The association of CaMK2B with Intellectual developmental disorder, autosomal dominant 54, highlights its potential as a therapeutic target. Understanding the role of Calcium/calmodulin-dependent protein kinase type II subunit beta could open doors to potential therapeutic strategies, offering hope for interventions in intellectual developmental disorders and enhancing cognitive functions.