Focused On-demand Libraries - Receptor.AI 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 Reaxense.


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 screening 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.


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
Receptor.AI
 
UPACC
O43541

UPID:
SMAD6_HUMAN

ALTERNATIVE NAMES:
SMAD family member 6

ALTERNATIVE UPACC:
O43541; A9J6M5; O43654; Q15799; Q7Z7L4; Q96E31; Q9UKZ3

BACKGROUND:
The protein SMAD family member 6, alternatively known as Mothers against decapentaplegic homolog 6, serves as an inhibitory Smad (i-Smad) within the TGF-beta superfamily receptors signaling pathway. By negatively regulating signaling downstream of type I TGF-beta, SMAD6 is essential for maintaining cellular homeostasis. It suppresses inflammatory responses by blocking NF-kappa-B activation and mediates TGF-beta and BMP anti-inflammatory activities, demonstrating its broad impact on cellular signaling and inflammation.

THERAPEUTIC SIGNIFICANCE:
Given SMAD6's critical role in modulating signaling pathways involved in aortic valve disease, craniosynostosis, and radioulnar synostosis, it represents a promising target for therapeutic intervention. The association of SMAD6 variants with these diseases highlights the potential for developing novel treatments that correct or mitigate the adverse effects of dysfunctional SMAD6 activity. Exploring SMAD6's function further could lead to breakthroughs in treating diseases linked to TGF-beta signaling dysregulation.

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