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.
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.
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 employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
P29803
UPID:
ODPAT_HUMAN
Alternative names:
PDHE1-A type II
Alternative UPACC:
P29803; B2R9Q3; Q0VDI5; Q4VC02; Q6NXQ1
Background:
The Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial, also known as PDHE1-A type II, plays a pivotal role in cellular energy metabolism. It facilitates the conversion of pyruvate to acetyl-CoA and CO2, bridging the glycolytic pathway with the tricarboxylic cycle, essential for ATP production.
Therapeutic significance:
Linked to Spermatogenic failure 70, a disorder marked by azoospermia and sperm immotility, understanding the role of PDHE1-A type II could unveil novel therapeutic strategies to combat male infertility.