Focused On-demand Library for Methyl-CpG-binding protein 2

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

P51608

UPID:

MECP2_HUMAN

Alternative names:

Alternative UPACC:

P51608; O15233; Q6QHH9; Q7Z384

Background:

Methyl-CpG-binding protein 2 (MeCP2) is a chromosomal protein that plays a crucial role in the epigenetic regulation of gene expression. It selectively binds to methylated DNA, influencing transcriptional repression through interactions with histone deacetylase and SIN3A. MeCP2's affinity for 5-methylcytosine over 5-hydroxymethylcytosine underscores its pivotal role in DNA methylation processes.

Therapeutic significance:

MeCP2's dysfunction is linked to severe neurodevelopmental disorders, including Rett syndrome, Angelman syndrome, and various forms of intellectual disability. Understanding the molecular mechanisms of MeCP2's action offers a promising pathway to developing targeted therapies for these conditions, potentially reversing or mitigating the symptoms associated with its dysfunction.