Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.
We employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library is unique due to several crucial 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.