AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase Nek2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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 employ our advanced, specialised process to create targeted 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.

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

P51955

UPID:

NEK2_HUMAN

Alternative names:

HSPK 21; Never in mitosis A-related kinase 2; NimA-like protein kinase 1

Alternative UPACC:

P51955; Q53FD6; Q5I1Z9; Q5VXZ1; Q6NZX8; Q7Z634; Q86XH2; Q96QN9

Background:

Serine/threonine-protein kinase Nek2, also known as HSPK 21, Never in mitosis A-related kinase 2, and NimA-like protein kinase 1, plays a pivotal role in cell cycle regulation. It is instrumental in centrosome separation, bipolar spindle formation in mitotic cells, and chromatin condensation in meiotic cells. Nek2 achieves this by phosphorylating various centrosomal proteins, thereby ensuring accurate chromosome separation and cell division.

Therapeutic significance:

Given its crucial role in cell cycle regulation, Nek2 is directly linked to Retinitis pigmentosa 67, a retinal dystrophy characterized by loss of vision. Understanding the role of Serine/threonine-protein kinase Nek2 could open doors to potential therapeutic strategies for this and related diseases.

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