AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Dual specificity protein kinase TTK

Available from Reaxense
Predicted by Alphafold

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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

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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P33981

UPID:

TTK_HUMAN

Alternative names:

Phosphotyrosine picked threonine-protein kinase

Alternative UPACC:

P33981; A8K8U5; B2RDW2; E1P543; Q15272; Q5TCS0; Q9BW51; Q9NTM0

Background:

Dual specificity protein kinase TTK, also known as Phosphotyrosine picked threonine-protein kinase, plays a pivotal role in cell cycle regulation. It phosphorylates proteins on serine, threonine, and tyrosine, facilitating cell proliferation. TTK is crucial for mitotic checkpoint signaling through MAD1L1 phosphorylation and enhances AURKB activity for chromosome alignment by directly phosphorylating CDCA8 at the centromere.

Therapeutic significance:

Understanding the role of Dual specificity protein kinase TTK could open doors to potential therapeutic strategies.

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