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.
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 use our state-of-the-art dedicated workflow for designing 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.
Our library stands out due to several important features:
partner
Reaxense
upacc
P07954
UPID:
FUMH_HUMAN
Alternative names:
-
Alternative UPACC:
P07954; B1ANK7
Background:
Fumarate hydratase, mitochondrial, plays a pivotal role in energy production, catalyzing the reversible conversion of fumarate to L-malate in the tricarboxylic acid (TCA) cycle. This enzyme's activity is crucial for metabolic processes, facilitating NADH production, and is involved in DNA repair by enhancing histone dimethylation, crucial for cell integrity.
Therapeutic significance:
Mutations in fumarate hydratase are linked to fumarase deficiency, a severe metabolic disorder, and hereditary leiomyomatosis with renal cell cancer, highlighting its critical role in human health. Targeting the enzyme's pathway could offer novel therapeutic strategies for these conditions.