AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Emerin

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project 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.

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