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.
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.
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.
Our top-notch dedicated system is used to design specialised 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
P51580
UPID:
TPMT_HUMAN
Alternative names:
Thiopurine methyltransferase
Alternative UPACC:
P51580; O14806; O15423; O15424; O15425; O15426; O15515; O15548; O43213; Q5VUK6; Q9UBE6; Q9UBT8; Q9UE62
Background:
Thiopurine S-methyltransferase, alternatively known as Thiopurine methyltransferase, plays a crucial role in the metabolism of thiopurine drugs such as 6-mercaptopurine and 6-thioguanine. It utilizes S-adenosyl-L-methionine as the methyl donor, modulating the cytotoxic effects of these prodrugs.
Therapeutic significance:
Understanding the role of Thiopurine S-methyltransferase could open doors to potential therapeutic strategies.