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 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 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.
We utilise our cutting-edge, exclusive workflow to develop focused 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
Q9P2J9
UPID:
PDP2_HUMAN
Alternative names:
Pyruvate dehydrogenase phosphatase catalytic subunit 2
Alternative UPACC:
Q9P2J9; A8K924
Background:
The Pyruvate dehydrogenase phosphatase catalytic subunit 2, located in the mitochondria, plays a pivotal role in cellular energy metabolism. It specifically catalyzes the dephosphorylation and reactivation of the alpha subunit of the E1 component of the pyruvate dehydrogenase complex, a key enzyme in the conversion of pyruvate to acetyl-CoA, linking the glycolysis metabolic pathway to the citric acid cycle.
Therapeutic significance:
Understanding the role of Pyruvate dehydrogenase phosphatase catalytic subunit 2 could open doors to potential therapeutic strategies.