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.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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
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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q02218
UPID:
ODO1_HUMAN
Alternative names:
2-oxoglutarate dehydrogenase, mitochondrial; Alpha-ketoglutarate dehydrogenase; Thiamine diphosphate (ThDP)-dependent 2-oxoglutarate dehydrogenase
Alternative UPACC:
Q02218; B4E2U9; D3DVL0; E9PBM1; Q96DD3; Q9UDX0
Background:
The 2-oxoglutarate dehydrogenase complex component E1, also known as alpha-ketoglutarate dehydrogenase, plays a pivotal role in the Krebs cycle. It catalyzes the decarboxylation of 2-oxoglutarate to succinyl-CoA and CO2, a rate-limiting step essential for the oxidation of fuel molecules. This mitochondrial enzyme, utilizing thiamine diphosphate as a cofactor, is crucial for energy production and carbon skeleton generation.
Therapeutic significance:
Understanding the role of 2-oxoglutarate dehydrogenase complex component E1 could open doors to potential therapeutic strategies.