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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
Our high-tech, dedicated method is applied to construct targeted 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.
Key features that set our library apart include:
partner
Reaxense
upacc
P31937
UPID:
3HIDH_HUMAN
Alternative names:
-
Alternative UPACC:
P31937; Q546Z2; Q9UDN3
Background:
3-hydroxyisobutyrate dehydrogenase, mitochondrial, encoded by the gene P31937, plays a crucial role in the valine catabolic pathway. This enzyme catalyzes the conversion of 3-hydroxyisobutyrate to methylmalonate semialdehyde, a critical step in the breakdown of amino acids for energy production.
Therapeutic significance:
Understanding the role of 3-hydroxyisobutyrate dehydrogenase, mitochondrial could open doors to potential therapeutic strategies. Its pivotal function in metabolism suggests that modulation of its activity could have implications for diseases related to energy dysregulation.