AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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.

We employ our advanced, specialised process to create targeted 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises 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.

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