Focused On-demand Library for Protein O-mannose kinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9H5K3

UPID:

SG196_HUMAN

Alternative names:

Protein kinase-like protein SgK196; Sugen kinase 196

Alternative UPACC:

Q9H5K3

Background:

Protein O-mannose kinase, also known as Protein kinase-like protein SgK196 or Sugen kinase 196, plays a pivotal role in the post-translational modification of proteins. It specifically phosphorylates the O-mannose of the trisaccharide in alpha-dystroglycan, a process crucial for the binding of extracellular proteins with high affinity. This kinase activity is essential for the structural integrity and function of muscle and brain tissues.

Therapeutic significance:

The protein's involvement in muscular dystrophy-dystroglycanopathy, both congenital with brain and eye anomalies (A12) and limb-girdle (C12), underscores its therapeutic significance. Targeting the pathway or correcting the gene variants affecting Protein O-mannose kinase could lead to innovative treatments for these debilitating disorders.