Focused On-demand Library for Calsequestrin-1

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P31415

UPID:

CASQ1_HUMAN

Alternative names:

Calmitine; Calsequestrin, skeletal muscle isoform

Alternative UPACC:

P31415; B1AKZ2; B2R863; Q8TBW7

Background:

Calsequestrin-1, known alternatively as Calmitine or the skeletal muscle isoform of Calsequestrin, is a pivotal calcium-binding protein. It serves as an internal calcium store in muscle, crucial for regulating muscle contraction. By binding approximately 80 Ca(2+) ions, it plays a key role in controlling the release of calcium via the RYR1 channel, and negatively regulates store-operated Ca(2+) entry, highlighting its significance in muscle physiology.

Therapeutic significance:

Calsequestrin-1 is linked to two muscle disorders: Myopathy, vacuolar, with CASQ1 aggregates and Myopathy, tubular aggregate, 1. Both conditions underscore the protein's critical role in muscle function and present it as a target for therapeutic intervention. Understanding the role of Calsequestrin-1 could open doors to potential therapeutic strategies.