AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase Nek8

Available from Reaxense
Predicted by Alphafold

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

Our high-tech, dedicated method is applied to construct targeted 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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q86SG6

UPID:

NEK8_HUMAN

Alternative names:

Never in mitosis A-related kinase 8; Nima-related protein kinase 12a

Alternative UPACC:

Q86SG6; A6NIC5; Q14CL7; Q2M1S6; Q8NDH1

Background:

Serine/threonine-protein kinase Nek8, also known as Never in mitosis A-related kinase 8 and Nima-related protein kinase 12a, plays a crucial role in renal tubular integrity, ciliary biogenesis, and organogenesis. It is instrumental in the regulation of the Hippo signaling pathway, impacting cell growth, proliferation, and apoptosis.

Therapeutic significance:

Nek8's involvement in Nephronophthisis 9 and Renal-hepatic-pancreatic dysplasia 2, both resulting from gene variants, underscores its potential as a therapeutic target. Understanding Nek8's role could open doors to novel treatments for these complex disorders.

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