AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA replication licensing factor MCM4

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P33991

UPID:

MCM4_HUMAN

Alternative names:

CDC21 homolog; P1-CDC21

Alternative UPACC:

P33991; Q8NEH1; Q99658

Background:

DNA replication licensing factor MCM4, also known as CDC21 homolog or P1-CDC21, is a pivotal component of the MCM2-7 complex, essential for initiating and elongating DNA replication in eukaryotic cells. It forms the core of the CDC45-MCM-GINS helicase, unwinding DNA during replication. The MCM4 protein's ATPase activity, critical for its function, arises from the interaction of neighboring subunits within the complex.

Therapeutic significance:

Immunodeficiency 54, a severe disorder marked by growth retardation, microcephaly, and recurrent viral infections, is linked to variants affecting the MCM4 gene. Understanding the role of DNA replication licensing factor MCM4 could open doors to potential therapeutic strategies for this condition.

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