Focused On-demand Library for Krev interaction trapped protein 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.


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 Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
O00522

UPID:
KRIT1_HUMAN

ALTERNATIVE NAMES:
Cerebral cavernous malformations 1 protein

ALTERNATIVE UPACC:
O00522; A6NNU0; O43894; Q506L6; Q6U276; Q75N19; Q9H180; Q9H264; Q9HAX5

BACKGROUND:
The Krev interaction trapped protein 1, integral to the CCM signaling pathway, regulates heart and vessel integrity by inhibiting angiogenesis and modulating endothelial cell functions. It ensures proper endothelial cell polarity and vascular lumen through interactions with various proteins and signaling pathways, including AKT, NOTCH, and ERK1/2 phosphorylation. Additionally, it plays a role in integrin signaling and reactive oxygen species homeostasis, crucial for cellular health.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Krev interaction trapped protein 1 could open doors to potential therapeutic strategies for cerebral cavernous malformations 1, a genetic disorder causing vascular anomalies in the central nervous system. Targeting this protein may offer new avenues for treatment, potentially reducing the risk of hemorrhagic stroke and neurological deficits in affected individuals.

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