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.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.
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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
P12544
UPID:
GRAA_HUMAN
Alternative names:
CTL tryptase; Cytotoxic T-lymphocyte proteinase 1; Fragmentin-1; Granzyme-1; Hanukkah factor
Alternative UPACC:
P12544; A4PHN1; Q6IB36
Background:
Granzyme A, known by alternative names such as CTL tryptase and Fragmentin-1, is a crucial protease found in the cytosolic granules of cytotoxic T-cells and NK-cells. It plays a pivotal role in the immune response by activating caspase-independent pyroptosis, leading to target cell death. This protein achieves its function by cleaving specific substrates like gasdermin-B, APEX1, and the nucleosome assembly protein SET, thereby disrupting their activities and inducing pyroptosis.
Therapeutic significance:
Understanding the role of Granzyme A could open doors to potential therapeutic strategies. Its unique mechanism of inducing cell death through pyroptosis highlights its potential as a target for developing treatments that could selectively eliminate diseased or cancerous cells without harming healthy tissues.