Focused On-demand Library for Double-strand break repair protein MRE11

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
P49959

UPID:
MRE11_HUMAN

ALTERNATIVE NAMES:
Double-strand break repair protein MRE11A; Meiotic recombination 11 homolog 1; Meiotic recombination 11 homolog A

ALTERNATIVE UPACC:
P49959; B3KTC7; O43475

BACKGROUND:
The MRN complex, with MRE11 as a key player, orchestrates the cellular response to DNA damage. It facilitates the repair of double-strand breaks, crucial for preventing genomic instability. MRE11 not only contributes to DNA repair but also plays a role in meiosis and telomere maintenance, highlighting its multifunctionality in cellular processes.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in DNA repair and association with Ataxia-telangiectasia-like disorder 1, MRE11 presents a promising target for therapeutic intervention. Exploring MRE11's functions could lead to breakthroughs in treating diseases stemming from DNA repair deficiencies.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.


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