Focused On-demand Library for Calmodulin-2

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P0DP24

UPID:

CALM2_HUMAN

Alternative names:

Alternative UPACC:

P0DP24; P02593; P62158; P70667; P99014; Q13942; Q53S29; Q61379; Q61380; Q96HK3

Background:

Calmodulin-2, encoded by the CALM2 gene, plays a pivotal role in calcium signal transduction pathways. It regulates a myriad of enzymes, ion channels, and proteins through calcium-binding. Notably, it activates protein kinases like myosin light-chain kinases and CaMK2, and phosphatases. It's also involved in the centrosome cycle and cytokinesis, mediates calcium-dependent inactivation of CACNA1C, and enhances KCNN2 channel activity.

Therapeutic significance:

Mutations in CALM2 are linked to Long QT Syndrome 15, a cardiac disorder marked by ventricular arrhythmias and sudden death. Understanding the role of Calmodulin-2 could open doors to potential therapeutic strategies for heart rhythm abnormalities.