Focused On-demand Library for DNA repair protein RAD50

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

Fig. 1. The sreening 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

Reaxense

upacc

Q92878

UPID:

RAD50_HUMAN

Alternative names:

Alternative UPACC:

Q92878; B9EGF5; O43254; Q6GMT7; Q6P5X3; Q9UP86

Background:

DNA repair protein RAD50 is a crucial component of the MRN complex, essential for double-strand break repair, DNA recombination, telomere integrity, and meiosis. It facilitates the binding of DNA ends, enhancing sequence homology searches and DNA ligase activity, while modulating MRE11's nuclease activity to prevent excessive degradation. Additionally, RAD50 is pivotal in DNA damage signaling through ATM kinase activation and in telomere t-loop formation.

Therapeutic significance:

The association of RAD50 with Nijmegen breakage syndrome-like disorder, characterized by chromosomal instability and radiation sensitivity, underscores its therapeutic potential. Understanding the role of DNA repair protein RAD50 could open doors to potential therapeutic strategies for treating genetic disorders linked to DNA repair deficiencies.