Focused On-demand Library for Myosin light chain kinase 2, skeletal/cardiac muscle

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9H1R3

UPID:

MYLK2_HUMAN

Alternative names:

Alternative UPACC:

Q9H1R3; Q569L1; Q96I84

Background:

Myosin light chain kinase 2, skeletal/cardiac muscle (MLCK2), encoded by the gene with accession number Q9H1R3, plays a pivotal role in muscle contraction and cardiac function. It achieves this by phosphorylating a specific serine in the N-terminus of a myosin light chain, a process crucial for muscle fiber contraction.

Therapeutic significance:

MLCK2 is directly implicated in Cardiomyopathy, familial hypertrophic, a severe heart disorder marked by ventricular hypertrophy. This condition, which can lead to sudden cardiac death, underscores the critical importance of MLCK2 in cardiac health. Understanding the role of MLCK2 could pave the way for innovative treatments targeting heart muscle function.