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

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9UQM7

UPID:

KCC2A_HUMAN

Alternative names:

Alternative UPACC:

Q9UQM7; Q9UL21; Q9Y2H4; Q9Y352

Background:

Calcium/calmodulin-dependent protein kinase type II subunit alpha plays a pivotal role in synaptic plasticity, neurotransmitter release, and neuron migration. It is essential for long-term potentiation, a mechanism underlying memory and learning. This protein is also involved in the regulation of dendritic spine development and the JAK-STAT signaling pathway in response to interferons.

Therapeutic significance:

Linked to Intellectual developmental disorder, autosomal dominant 53 and Intellectual developmental disorder, autosomal recessive 63, this protein's understanding could pave the way for innovative treatments targeting these genetic disorders.