Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 top-notch dedicated system is used to design specialised 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P42765
UPID:
THIM_HUMAN
Alternative names:
Acetyl-CoA acetyltransferase; Acetyl-CoA acyltransferase; Acyl-CoA hydrolase, mitochondrial; Beta-ketothiolase; Mitochondrial 3-oxoacyl-CoA thiolase; T1
Alternative UPACC:
P42765; Q9BUT6
Background:
3-ketoacyl-CoA thiolase, mitochondrial, known by alternative names such as Acetyl-CoA acetyltransferase and Beta-ketothiolase, plays a crucial role in energy production from fats. It catalyzes the final step of the mitochondrial beta-oxidation pathway, breaking down fatty acids into acetyl-CoA. This enzyme is also involved in the production of ketone bodies and acetate, showcasing its versatility in metabolic processes.
Therapeutic significance:
Understanding the role of 3-ketoacyl-CoA thiolase, mitochondrial could open doors to potential therapeutic strategies. Its involvement in energy metabolism and apoptosis regulation highlights its potential as a target for metabolic disorders and cancer therapy.