Focused On-demand Library for Emerin

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P50402

UPID:

EMD_HUMAN

Alternative names:

Alternative UPACC:

P50402; Q6FI02

Background:

Emerin plays a crucial role in muscle and cardiac function by stabilizing the nuclear actin cortical network and promoting actin polymerization. It regulates beta-catenin activity, essential for cell adhesion and gene transcription, and links centrosomes to the nuclear envelope, impacting cell division and integrity. Emerin's involvement in nuclear envelope stiffness and its role as a cofactor in HIV-1 infection highlight its multifunctionality in cellular processes.

Therapeutic significance:

Emerin's mutation leads to Emery-Dreifuss muscular dystrophy 1, X-linked, characterized by muscle weakness, early contractures, and cardiomyopathy. Understanding Emerin's functions and its pathogenic variants opens avenues for targeted therapies in muscular dystrophies and cardiomyopathies, offering hope for patients with these debilitating conditions.