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.
Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.
We employ our advanced, specialised process to create targeted 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
P49753
UPID:
ACOT2_HUMAN
Alternative names:
Acyl-coenzyme A thioester hydrolase 2a; CTE-Ia; Long-chain acyl-CoA thioesterase 2; ZAP128
Alternative UPACC:
P49753; Q3I5F8; Q53EK4; Q9NUX4
Background:
Acyl-coenzyme A thioesterase 2, mitochondrial, also known as Acyl-coenzyme A thioester hydrolase 2a, CTE-Ia, Long-chain acyl-CoA thioesterase 2, and ZAP128, plays a crucial role in fatty acid metabolism. It catalyzes the hydrolysis of acyl-CoAs into free fatty acids and coenzyme A, particularly effective with long chain acyl CoAs (C14-C20), thereby regulating their intracellular levels and supporting hepatic fatty acid oxidation in mitochondria.
Therapeutic significance:
Understanding the role of Acyl-coenzyme A thioesterase 2 could open doors to potential therapeutic strategies.