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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

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.