AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.

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