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.


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.


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 utilise our cutting-edge, exclusive workflow to develop focused 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
P55210

UPID:
CASP7_HUMAN

ALTERNATIVE NAMES:
Apoptotic protease Mch-3; CMH-1; ICE-like apoptotic protease 3

ALTERNATIVE UPACC:
P55210; B4DQU7; B5BU45; D3DRB8; Q13364; Q53YD5; Q5SVL0; Q5SVL3; Q96BA0

BACKGROUND:
Caspase-7, with aliases such as Apoptotic protease Mch-3, plays a crucial role in cell death mechanisms, including apoptosis and pyroptosis, by cleaving specific target proteins. It exhibits a preference for certain peptide sequences, showcasing its role in the execution phase of cell death. Additionally, Caspase-7 is involved in the inflammatory response to bacterial infection and regulates pyroptosis in intestinal epithelial cells.

THERAPEUTIC SIGNIFICANCE:
The exploration of Caspase-7's functions offers a promising avenue for developing novel therapeutic approaches. Its critical role in programmed cell death and inflammation presents an opportunity for targeted drug development to modulate these processes in various diseases.

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