Focused On-demand Library for NUAK family SNF1-like kinase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 use our state-of-the-art dedicated workflow for designing 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

Q9H093

UPID:

NUAK2_HUMAN

Alternative names:

Omphalocele kinase 2; SNF1/AMP kinase-related kinase

Alternative UPACC:

Q9H093

Background:

NUAK family SNF1-like kinase 2, also known as Omphalocele kinase 2 and SNF1/AMP kinase-related kinase, plays a pivotal role in cellular stress response, particularly in glucose starvation. It facilitates cell detachment by modulating F-actin to G-actin conversion and is crucial for neural tube closure during embryonic development by phosphorylating LATS1 and LATS2, thereby regulating YAP1's nuclear localization in the Hippo signaling pathway.

Therapeutic significance:

Given its essential role in neural tube closure and protection against apoptosis, NUAK family SNF1-like kinase 2 is implicated in Anencephaly 2, a severe neural tube defect. Understanding the role of this kinase could open doors to potential therapeutic strategies for neural tube defects and related developmental disorders.