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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We employ our advanced, specialised process to create targeted 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
P25325
UPID:
THTM_HUMAN
Alternative names:
-
Alternative UPACC:
P25325; A8MZ34; B3KP52; J3KPV7; O75750; Q6FHN9
Background:
3-mercaptopyruvate sulfurtransferase (3MST) plays a pivotal role in sulfur metabolism, facilitating the transfer of sulfur ions to various compounds, including cyanide, thereby detoxifying it. This enzyme is integral to thiosulfate biosynthesis and acts as an antioxidant. It works alongside cysteine aminotransferase in the brain, retina, and vascular endothelial cells to produce hydrogen sulfide (H2S), a key synaptic modulator and neuroprotectant.
Therapeutic significance:
Understanding the role of 3-mercaptopyruvate sulfurtransferase could open doors to potential therapeutic strategies.