Focused On-demand Library for Microtubule-associated serine/threonine-protein kinase 1

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.

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.

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.

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

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

Q9Y2H9

UPID:

MAST1_HUMAN

Alternative names:

Syntrophin-associated serine/threonine-protein kinase

Alternative UPACC:

Q9Y2H9; O00114; Q8N6X0

Background:

Microtubule-associated serine/threonine-protein kinase 1, also known as Syntrophin-associated serine/threonine-protein kinase, plays a pivotal role in brain development. This protein is essential for the proper formation of microtubule networks, linking the dystrophin/utrophin network with microtubule filaments via syntrophins. Its activity is modulated through phosphorylation of DMD or UTRN, influencing their affinity for associated proteins.

Therapeutic significance:

The protein is directly implicated in Mega-corpus-callosum syndrome with cerebellar hypoplasia and cortical malformations, a neurodevelopmental disorder characterized by developmental delays, speech impairments, and brain abnormalities. Understanding the role of Microtubule-associated serine/threonine-protein kinase 1 in this syndrome could pave the way for novel therapeutic strategies targeting the underlying molecular mechanisms.