AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calsequestrin-2

Available from Reaxense
Predicted by Alphafold

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.

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

O14958

UPID:

CASQ2_HUMAN

Alternative names:

Calsequestrin, cardiac muscle isoform

Alternative UPACC:

O14958; B2R7M6; B4DIB0; Q5T1D2; Q8TBW8

Background:

Calsequestrin-2, also known as the cardiac muscle isoform, is a pivotal calcium-binding protein that serves as an internal calcium store in muscle tissues. It plays a crucial role in regulating the release of calcium via the RYR2 channel, triggering muscle contraction and influencing heart beat rates.

Therapeutic significance:

Given its critical function in excitation-contraction coupling and heart rhythm regulation, Calsequestrin-2 is directly linked to Ventricular tachycardia, catecholaminergic polymorphic, 2 (CPVT2), a life-threatening arrhythmogenic disorder. Targeting the pathways involving Calsequestrin-2 could offer novel therapeutic avenues for treating CPVT2 and related cardiac conditions.

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