AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA replication licensing factor MCM2

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P49736

UPID:

MCM2_HUMAN

Alternative names:

Minichromosome maintenance protein 2 homolog; Nuclear protein BM28

Alternative UPACC:

P49736; Q14577; Q15023; Q8N2V1; Q969W7; Q96AE1; Q9BRM7

Background:

DNA replication licensing factor MCM2, also known as Minichromosome maintenance protein 2 homolog and Nuclear protein BM28, is a pivotal component of the MCM2-7 complex. This complex is essential for initiating and elongating DNA replication once per cell cycle in eukaryotic cells. MCM2 plays a crucial role in unwinding template DNA during replication as part of the CDC45-MCM-GINS helicase, around which the replisome is constructed. It is indispensable for S phase entry and cell division, and is involved in the development of terminally differentiated hair cells in the cochlea.

Therapeutic significance:

Given its role in DNA replication and cell division, DNA replication licensing factor MCM2's dysfunction is linked to Deafness, autosomal dominant, 70, characterized by progressive hearing loss. Understanding the role of DNA replication licensing factor MCM2 could open doors to potential therapeutic strategies for hearing impairment and conditions associated with cell cycle dysregulation.

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