Focused On-demand Library for Serine/threonine-protein kinase Nek7

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Reaxense

upacc

Q8TDX7

UPID:

NEK7_HUMAN

Alternative names:

Never in mitosis A-related kinase 7

Alternative UPACC:

Q8TDX7; A6NGT8

Background:

Serine/threonine-protein kinase Nek7, also known as Never in mitosis A-related kinase 7, is a pivotal enzyme in mitotic cell cycle progression. It is essential for microtubule nucleation at the centrosome, ensuring robust mitotic spindle formation and successful cytokinesis. Nek7's activity includes phosphorylating EML4, which is crucial for chromosome congression during mitosis. Beyond its kinase role, Nek7 activates the NLRP3 inflammasome, playing a non-kinase role in immune responses by facilitating the assembly of the NLRP3:PYCARD complex.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase Nek7 could open doors to potential therapeutic strategies. Its involvement in cell cycle progression and the immune response highlights its potential as a target in cancer therapy and inflammatory diseases.