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.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.
Our high-tech, dedicated method is applied to construct targeted 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P43155
UPID:
CACP_HUMAN
Alternative names:
Carnitine acetyltransferase
Alternative UPACC:
P43155; Q5T952; Q9BW16
Background:
Carnitine O-acetyltransferase, also known as Carnitine acetyltransferase, plays a pivotal role in fatty acid metabolism. It catalyzes the reversible transfer of acyl groups between carnitine and coenzyme A, regulating the acyl-CoA/CoA ratio. This enzyme is essential for transporting fatty acids for beta-oxidation and synthesizes various acylcarnitines, facilitating energy production from fats.
Therapeutic significance:
The enzyme's dysfunction is linked to Neurodegeneration with brain iron accumulation 8, a disorder marked by iron build-up in the brain, leading to severe neurodegenerative symptoms. Understanding Carnitine O-acetyltransferase's role could unveil new therapeutic strategies for treating this debilitating condition.