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 our partner Reaxense.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening 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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9Y2Q3
UPID:
GSTK1_HUMAN
Alternative names:
GST 13-13; GST class-kappa; GSTK1-1; Glutathione S-transferase subunit 13
Alternative UPACC:
Q9Y2Q3; B4DIH1; B4DSY2; Q6P4H0; Q7Z520; Q9P1S4
Background:
Glutathione S-transferase kappa 1 (GSTK1-1), also known as GST 13-13 and GST class-kappa, plays a crucial role in cellular detoxification. It achieves this by catalyzing the conjugation of glutathione to a wide range of exogenous and endogenous compounds. This enzyme exhibits significant activity with the model substrate 1-chloro-2,4-dinitrobenzene (CDNB), highlighting its importance in neutralizing harmful substances.
Therapeutic significance:
Understanding the role of Glutathione S-transferase kappa 1 could open doors to potential therapeutic strategies. Its pivotal function in detoxification processes positions it as a key target for developing treatments aimed at enhancing the body's ability to neutralize toxic compounds.