Focused On-demand Library for Serine/threonine-protein kinase Nek6

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9HC98

UPID:

NEK6_HUMAN

Alternative names:

Never in mitosis A-related kinase 6; Protein kinase SID6-1512

Alternative UPACC:

Q9HC98; B7Z2D9; Q5TBG3; Q5TBG9; Q6FG86; Q6IAR3; Q96E83; Q9ULX2

Background:

Serine/threonine-protein kinase Nek6, also known as Never in mitosis A-related kinase 6, plays a pivotal role in mitotic cell cycle progression. It is essential for chromosome segregation, spindle formation, and cytokinesis, marking its significance in cellular division and replication. Nek6 phosphorylates a variety of substrates including ATF4, CIR1, and STAT3, contributing to its multifaceted role in cell cycle regulation and response to DNA damage.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase Nek6 could open doors to potential therapeutic strategies. Its involvement in key cellular processes and potential to influence tumorigenesis by modulating p53/TP53-induced senescence highlights its therapeutic relevance.