Focused On-demand Library for DNA polymerase theta

Details

Focused On-demand Libraries - Receptor.AI 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.


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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
O75417

UPID:
DPOLQ_HUMAN

ALTERNATIVE NAMES:
DNA polymerase eta

ALTERNATIVE UPACC:
O75417; O95160; Q6VMB5

BACKGROUND:
DNA polymerase theta, alternatively named DNA polymerase eta, is integral to the cell's response to DNA damage, facilitating microhomology-mediated end-joining (MMEJ). This pathway, while error-prone, is crucial for the survival of cells with impaired homology-recombination repair, preventing further genomic instability. Its ability to process ssDNA and pssDNA substrates underlines its unique function in DNA repair processes.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of DNA polymerase theta could open doors to potential therapeutic strategies, particularly in the context of breast cancer. Its involvement in MMEJ and the inhibition of homology-recombination repair pathway positions it as a key target for developing innovative cancer therapies.

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