Focused On-demand Library for Tau-tubulin kinase 2

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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

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

Q6IQ55

UPID:

TTBK2_HUMAN

Alternative names:

Alternative UPACC:

Q6IQ55; O94932; Q6ZN52; Q8IVV1

Background:

Tau-tubulin kinase 2 plays a pivotal role in ciliogenesis by regulating the initiation process through specific phosphorylation actions. It facilitates the removal of CCP110, allowing for the recruitment of IFT proteins essential for building the ciliary axoneme. Moreover, it exhibits substrate preference for proteins pre-phosphorylated on a Tyr residue and is capable of phosphorylating tau and MPHOSPH9, impacting their functions and stability.

Therapeutic significance:

Given its involvement in Spinocerebellar ataxia 11, a disorder characterized by progressive incoordination and cerebellum degeneration, Tau-tubulin kinase 2 presents a promising target for therapeutic intervention. Understanding its role could pave the way for novel treatments for this and potentially other ciliopathies.