Focused On-demand Library for Emerin

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 screening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P50402

UPID:
EMD_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P50402; Q6FI02

BACKGROUND:
Emerin, a pivotal protein, influences nuclear architecture and cellular stability by facilitating actin polymerization and regulating beta-catenin nuclear accumulation. Its role in connecting centrosomes to the nuclear envelope and ensuring proper localization of prelamin-A/C underscores its importance in maintaining cellular integrity. Additionally, Emerin's contribution to nuclear stiffness and its involvement in HIV-1 infection demonstrate its broad impact on cell biology.

THERAPEUTIC SIGNIFICANCE:
Given Emerin's critical role in Emery-Dreifuss muscular dystrophy 1, X-linked, understanding its molecular mechanisms offers potential therapeutic strategies. Targeting the pathways affected by Emerin mutations could lead to innovative treatments for muscular dystrophies and associated cardiac dysfunctions, providing new hope for affected individuals.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.


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