Focused On-demand Library for Serine/threonine-protein kinase Nek9

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q8TD19

UPID:

NEK9_HUMAN

Alternative names:

Nercc1 kinase; Never in mitosis A-related kinase 9; NimA-related kinase 8

Alternative UPACC:

Q8TD19; Q52LK6; Q8NCN0; Q8TCY4; Q9UPI4; Q9Y6S4; Q9Y6S5; Q9Y6S6

Background:

Serine/threonine-protein kinase Nek9, also known as Nercc1 kinase, Never in mitosis A-related kinase 9, and NimA-related kinase 8, plays a pivotal role in mitotic progression. It regulates spindle dynamics, chromosome separation, and is involved in phosphorylating various substrates including histones and beta-casein. Its activity is crucial for the G1/S transition and S phase progression in the cell cycle.

Therapeutic significance:

Nek9's involvement in diseases such as Lethal congenital contracture syndrome 10, Nevus comedonicus, and a syndromic form of arthrogryposis highlights its potential as a therapeutic target. Understanding the role of Serine/threonine-protein kinase Nek9 could open doors to potential therapeutic strategies for these conditions.