Focused On-demand Library for Serine/threonine-protein kinase 38

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q15208

UPID:

STK38_HUMAN

Alternative names:

NDR1 protein kinase; Nuclear Dbf2-related kinase 1

Alternative UPACC:

Q15208; Q503A1

Background:

Serine/threonine-protein kinase 38, also known as NDR1 protein kinase and Nuclear Dbf2-related kinase 1, plays a crucial role as a negative regulator of MAP3K1/2 signaling. It is instrumental in converting MAP3K2 from its phosphorylated form to its non-phosphorylated form, thereby inhibiting MAP3K2 autophosphorylation. This regulatory mechanism is vital for maintaining cellular homeostasis and signaling fidelity.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase 38 could open doors to potential therapeutic strategies. Its regulatory function in MAP3K1/2 signaling pathways suggests its involvement in cellular processes critical for health and disease. Exploring its mechanisms further could unveil novel targets for drug discovery and intervention.