Focused On-demand Library for DNA helicase MCM9

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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 top-notch dedicated system is used to design specialised 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

Q9NXL9

UPID:

MCM9_HUMAN

Alternative names:

Mini-chromosome maintenance deficient domain-containing protein 1; Minichromosome maintenance 9

Alternative UPACC:

Q9NXL9; B4DR30; B9DI77; Q2KHJ0; Q8N5S5; Q9HCV5

Background:

DNA helicase MCM9, also known as Mini-chromosome maintenance deficient domain-containing protein 1, plays a crucial role in DNA repair mechanisms. It is a 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, recruiting the MRN complex to repair sites, and facilitating RAD51 recruitment to DNA damage sites.

Therapeutic significance:

Given its pivotal role in DNA repair and gametogenesis, DNA helicase MCM9's dysfunction is linked to Ovarian dysgenesis 4, characterized by primary amenorrhea and hypergonadotropic hypogonadism. Understanding the role of DNA helicase MCM9 could open doors to potential therapeutic strategies for this genetic disorder.