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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q9NPJ3
UPID:
ACO13_HUMAN
Alternative names:
Hotdog-fold thioesterase superfamily member 2; Palmitoyl-CoA hydrolase; Thioesterase superfamily member 2
Alternative UPACC:
Q9NPJ3; F5H2L4; O95549
Background:
Acyl-coenzyme A thioesterase 13, also known as Palmitoyl-CoA hydrolase, is a key enzyme that catalyzes the hydrolysis of acyl-CoAs into free fatty acids and coenzyme A, thus regulating their intracellular levels. It exhibits acyl-CoA thioesterase activity towards medium and long-chain fatty acyl-CoA substrates and can hydrolyze specific acyl-CoAs in vitro. This protein is implicated in controlling adaptive thermogenesis.
Therapeutic significance:
Understanding the role of Acyl-coenzyme A thioesterase 13 could open doors to potential therapeutic strategies.