Focused On-demand Library for Thymidylate kinase

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.


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


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P23919

UPID:
KTHY_HUMAN

ALTERNATIVE NAMES:
dTMP kinase

ALTERNATIVE UPACC:
P23919; B7ZW70; Q6FGX1; Q9BUX4

BACKGROUND:
Thymidylate kinase, known for its alternative name dTMP kinase, is pivotal in the DNA synthesis pathway. It efficiently phosphorylates thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), facilitating the production of the DNA building block dTTP. This enzyme's activity is crucial for maintaining the DNA replication and repair mechanisms, ensuring cellular health and stability.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Thymidylate kinase could open doors to potential therapeutic strategies. Given its critical function in DNA synthesis and its link to Neurodegeneration, childhood-onset, with progressive microcephaly, exploring this protein further could unveil new avenues for treating or managing this and potentially other related neurological disorders.

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