Focused On-demand Library for Serine/threonine-protein kinase greatwall

Focused On-demand Libraries - Receptor.AI 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.


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


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 screening 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.


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
Receptor.AI
 
UPACC
Q96GX5

UPID:
GWL_HUMAN

ALTERNATIVE NAMES:
Microtubule-associated serine/threonine-protein kinase-like

ALTERNATIVE UPACC:
Q96GX5; Q5T8D5; Q5T8D7; Q8NCD6; Q96SJ5

BACKGROUND:
The Serine/threonine-protein kinase greatwall plays a key role in M phase of the cell cycle, acting as a regulator of mitosis entry and maintenance. It promotes the inactivation of PP2A during M phase, essential for keeping cyclin-B1-CDK1 activity high, through phosphorylation of ARPP19 and ENSA. Additionally, it is involved in checkpoint recovery post-DNA damage and may play a role in megakaryocyte differentiation, although its activity on histone proteins in vivo remains to be fully elucidated.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Serine/threonine-protein kinase greatwall could open doors to potential therapeutic strategies.

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