Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
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.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening 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:
partner
Reaxense
upacc
P78417
UPID:
GSTO1_HUMAN
Alternative names:
Glutathione S-transferase omega 1-1; Glutathione-dependent dehydroascorbate reductase; Monomethylarsonic acid reductase; S-(Phenacyl)glutathione reductase
Alternative UPACC:
P78417; D3DRA3; F5H7H0; Q5TA03; Q7Z3T2
Background:
Glutathione S-transferase omega-1 (GSTO1-1) plays a pivotal role in cellular defense mechanisms. It exhibits a range of activities, including glutathione-dependent thiol transferase, dehydroascorbate reductase, and S-(phenacyl)glutathione reductase activities. Furthermore, GSTO1-1 is involved in the biotransformation of inorganic arsenic, reducing harmful compounds like monomethylarsonic acid and dimethylarsonic acid. Its alternative names, such as Glutathione-dependent dehydroascorbate reductase and Monomethylarsonic acid reductase, reflect its diverse functions.
Therapeutic significance:
Understanding the role of Glutathione S-transferase omega-1 could open doors to potential therapeutic strategies. Its involvement in detoxification processes and reduction of arsenic compounds suggests its potential in treating arsenic poisoning and preventing arsenic-induced cellular damage.