Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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 high-tech, dedicated method is applied to construct targeted libraries.
Fig. 1. The sreening workflow of Receptor.AI
Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.
Our library is unique due to several crucial aspects:
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.