Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
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.
We utilise our cutting-edge, exclusive workflow to develop focused 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.
Several key aspects differentiate our library:
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.