Focused On-demand Library for Serine/threonine-protein kinase TBK1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 employ our advanced, specialised process to create 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.

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

Q9UHD2

UPID:

TBK1_HUMAN

Alternative names:

NF-kappa-B-activating kinase; T2K; TANK-binding kinase 1

Alternative UPACC:

Q9UHD2; A8K4S4; Q8IYV3; Q9NUJ5

Background:

Serine/threonine-protein kinase TBK1, also known as NF-kappa-B-activating kinase, plays a pivotal role in inflammatory responses, antiviral immunity, and autophagy. It activates IRFs and NF-kappa-B, contributing to the transcription of pro-inflammatory and antiviral genes. TBK1's involvement in phosphorylating various proteins underscores its multifunctional nature in cellular signaling pathways.

Therapeutic significance:

TBK1's association with diseases such as Glaucoma 1, open angle, P, Frontotemporal dementia and/or amyotrophic lateral sclerosis 4, and herpes-specific encephalopathy highlights its potential as a therapeutic target. Understanding TBK1's role could pave the way for novel treatments for these conditions, emphasizing the importance of research in this area.