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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.