Focused On-demand Library for Thymidylate kinase

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.

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.

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.

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

P23919

UPID:

KTHY_HUMAN

Alternative names:

dTMP kinase

Alternative UPACC:

P23919; B7ZW70; Q6FGX1; Q9BUX4

Background:

Thymidylate kinase, also known as dTMP kinase, plays a crucial role in DNA synthesis by catalyzing the phosphorylation of thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), a precursor for the DNA building block dTTP. This process is essential for DNA replication and repair, highlighting the protein's significance in cellular division and genomic integrity.

Therapeutic significance:

The protein's involvement in Neurodegeneration, childhood-onset, with progressive microcephaly, a disorder characterized by developmental delays, seizures, and early death, underscores its therapeutic potential. Targeting thymidylate kinase could lead to novel treatments for this devastating condition, offering hope for affected individuals and their families.