Focused On-demand Libraries - Receptor.AI 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 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 for receptors.


 

Fig. 1. The screening workflow of Receptor.AI

The method involves detailed molecular simulations of the receptor in its native membrane environment, with ensemble virtual screening focusing on its conformational mobility. When dealing with dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets on and between the subunits are established to address all possible mechanisms of action.


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
O43508

UPID:
TNF12_HUMAN

ALTERNATIVE NAMES:
APO3 ligand; TNF-related weak inducer of apoptosis

ALTERNATIVE UPACC:
O43508; Q8IZK7; Q8WUZ7

BACKGROUND:
The protein Tumor necrosis factor ligand superfamily member 12, with alternative names APO3 ligand and TNF-related weak inducer of apoptosis, is a key player in cell signaling. It binds to receptors FN14 and TNRFSF12/APO3, leading to NF-kappa-B activation, angiogenesis, endothelial cell proliferation, and the induction of inflammatory cytokines, including IL8 secretion.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Tumor necrosis factor ligand superfamily member 12 offers a promising avenue for developing new therapeutic approaches. Its involvement in apoptosis, NF-kappa-B activation, and angiogenesis makes it a potential target in treating inflammatory diseases and cancer.

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