Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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
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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P09211
UPID:
GSTP1_HUMAN
Alternative names:
GST class-pi; GSTP1-1
Alternative UPACC:
P09211; O00460; Q15690; Q5TZY3
Background:
Glutathione S-transferase P, also known as GST class-pi or GSTP1-1, plays a crucial role in detoxifying cells by conjugating reduced glutathione to a wide array of hydrophobic electrophiles. It is pivotal in the metabolism of prostaglandins PGA2 and PGJ2 and participates in the formation of hepoxilin regioisomers. This enzyme also exerts a regulatory effect on CDK5 activity, which is essential for preventing neurodegeneration.
Therapeutic significance:
Understanding the role of Glutathione S-transferase P could open doors to potential therapeutic strategies. Its involvement in detoxification processes and regulation of CDK5 activity highlights its potential as a target in treating diseases related to oxidative stress and neurodegeneration.