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. Our collaborator, 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.
We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
P10144
UPID:
GRAB_HUMAN
Alternative names:
C11; CTLA-1; Cathepsin G-like 1; Cytotoxic T-lymphocyte proteinase 2; Fragmentin-2; Granzyme-2; Human lymphocyte protein; SECT; T-cell serine protease 1-3E
Alternative UPACC:
P10144; Q8N1D2; Q9UCC1
Background:
Granzyme B, known by various names such as C11, CTLA-1, and Fragmentin-2, is a crucial protease found in the cytosolic granules of cytotoxic T-cells and NK-cells. It plays a pivotal role in inducing caspase-independent pyroptosis through the cleavage of gasdermin-E, leading to target cell death. Additionally, it is involved in the activation of caspases responsible for apoptosis execution and promotes plasma membrane repair in response to bacterial infection.
Therapeutic significance:
Understanding the role of Granzyme B could open doors to potential therapeutic strategies.