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

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.

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

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

Reaxense

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:

Double-strand break repair protein MRE11, also known as Meiotic recombination 11 homolog A, is a crucial component of the MRN complex. This complex is pivotal in DNA repair processes, including double-strand break (DSB) repair, DNA recombination, and the maintenance of telomere integrity. MRE11's activities include single-strand endonuclease and double-strand-specific 3'-5' exonuclease functions, essential for genomic stability.

Therapeutic significance:

The protein's association with Ataxia-telangiectasia-like disorder 1, a condition marked by cerebellar ataxia and hypersensitivity to ionizing radiation, underscores its therapeutic significance. Understanding MRE11's role could pave the way for innovative treatments targeting DNA repair mechanisms.