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

Focused On-demand Libraries - Receptor.AI 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. 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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q9UHD2

UPID:
TBK1_HUMAN

ALTERNATIVE NAMES:
NF-kappa-B-activating kinase; T2K; TANK-binding kinase 1

ALTERNATIVE UPACC:
Q9UHD2; A8K4S4; Q8IYV3; Q9NUJ5

BACKGROUND:
The Serine/threonine-protein kinase TBK1, known for its roles in regulating inflammatory responses and antiviral immunity, is a key player in cellular defense mechanisms. By phosphorylating IRFs and NF-kappa-B, TBK1 activates critical pathways for the immune response and cell survival. Its ability to interact with various scaffolding molecules further illustrates its central role in cellular signaling.

THERAPEUTIC SIGNIFICANCE:
Given TBK1's involvement in significant diseases such as open angle glaucoma, frontotemporal dementia, amyotrophic lateral sclerosis, and infection-induced encephalopathy, targeting TBK1 could offer new therapeutic avenues. The exploration of TBK1's functions and mechanisms offers exciting prospects for drug discovery and the development of targeted therapies.

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