Focused On-demand Library for Serine/threonine-protein kinase Nek1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q96PY6

UPID:

NEK1_HUMAN

Alternative names:

Never in mitosis A-related kinase 1; Renal carcinoma antigen NY-REN-55

Alternative UPACC:

Q96PY6; G5E9Z3; Q05DG5; Q14CB7; Q5H9T1; Q6PIB8; Q96SS2; Q9H6P7; Q9Y594

Background:

Serine/threonine-protein kinase Nek1, also known as Never in mitosis A-related kinase 1 and Renal carcinoma antigen NY-REN-55, plays a pivotal role in various cellular processes. It phosphorylates serines and threonines and possesses tyrosine kinase activity, crucial for DNA damage checkpoint control and repair. Nek1's involvement extends to limiting mitochondrial cell death post-injury and is essential for cilium assembly, highlighting its multifaceted biological functions.

Therapeutic significance:

Nek1's association with diseases such as Short-rib thoracic dysplasia 6 and Amyotrophic lateral sclerosis 24 underscores its therapeutic potential. Understanding the role of Nek1 could open doors to potential therapeutic strategies, especially considering its involvement in DNA repair and cell death regulation, which are critical pathways in disease pathogenesis.