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

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

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.