Focused On-demand Library for Gremlin-1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


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
O60565

UPID:
GREM1_HUMAN

ALTERNATIVE NAMES:
Cell proliferation-inducing gene 2 protein; Cysteine knot superfamily 1, BMP antagonist 1; DAN domain family member 2; Down-regulated in Mos-transformed cells protein; Increased in high glucose protein 2

ALTERNATIVE UPACC:
O60565; Q52LV3; Q8N914; Q8N936

BACKGROUND:
Gremlin-1, alternatively named Cysteine knot superfamily 1, BMP antagonist 1, is a cytokine implicated in key biological processes such as carcinogenesis and kidney development. It inhibits BMP2-mediated osteoblast differentiation and acts as a monocyte chemotaxis inhibitor. Its overexpression can inhibit normal cell growth, highlighting its complex role in cellular functions.

THERAPEUTIC SIGNIFICANCE:
The therapeutic significance of Gremlin-1 is underscored by its link to Polyposis syndrome, mixed hereditary 1, a condition leading to colorectal cancer. The protein's ability to modulate the BMP pathway offers a promising avenue for drug discovery, aiming to mitigate the disease's progression and improve patient outcomes. Exploring Gremlin-1's functions could unveil new therapeutic strategies.

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