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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
Our high-tech, dedicated method is applied to construct 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9BU02
UPID:
THTPA_HUMAN
Alternative names:
-
Alternative UPACC:
Q9BU02; D3DS50; G3V4J3
Background:
Thiamine-triphosphatase, encoded by the gene with accession number Q9BU02, plays a crucial role in cellular metabolism by specifically hydrolyzing thiamine triphosphate (ThTP). This enzyme's activity is pivotal in regulating thiamine levels, a vitamin essential for energy metabolism, nerve function, and brain health.
Therapeutic significance:
Understanding the role of Thiamine-triphosphatase could open doors to potential therapeutic strategies. Its specific action on ThTP suggests a unique position in metabolic pathways, which, if modulated, could offer new avenues for treating metabolic disorders.