AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA helicase MCM8

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9UJA3

UPID:

MCM8_HUMAN

Alternative names:

Minichromosome maintenance 8

Alternative UPACC:

Q9UJA3; B2RBG7; D3DW08; E7EQU7; Q495R4; Q495R6; Q495R7; Q86US4; Q969I5

Background:

DNA helicase MCM8, also known as Minichromosome maintenance 8, plays a crucial role in DNA repair mechanisms. It is a key component of the MCM8-MCM9 complex, involved in the repair of double-stranded DNA breaks and DNA interstrand cross-links through homologous recombination. This protein is essential for DNA resection, facilitating the recruitment and nuclease activity of the MRN complex at repair sites, and indirectly influences RAD51's recruitment to DNA damage sites.

Therapeutic significance:

Premature ovarian failure 10, a condition characterized by the early cessation of ovarian function, is linked to variants affecting the MCM8 gene. Understanding the role of DNA helicase MCM8 could open doors to potential therapeutic strategies for this and related ovarian disorders.

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