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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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.
Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
O60760
UPID:
HPGDS_HUMAN
Alternative names:
GST class-sigma; Glutathione S-transferase; Glutathione-dependent PGD synthase; Glutathione-requiring prostaglandin D synthase; Prostaglandin-H2 D-isomerase
Alternative UPACC:
O60760; Q6FHT9
Background:
Hematopoietic prostaglandin D synthase, also known as GST class-sigma and Glutathione S-transferase, plays a pivotal role in the conversion of PGH2 to PGD2. This process is crucial for smooth muscle contraction/relaxation and acts as a potent inhibitor of platelet aggregation. Additionally, it facilitates the conjugation of glutathione with a range of aryl halides and organic isothiocyanates, showcasing low glutathione-peroxidase activity towards cumene hydroperoxide.
Therapeutic significance:
Understanding the role of Hematopoietic prostaglandin D synthase could open doors to potential therapeutic strategies.