Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q4G176
UPID:
ACSF3_HUMAN
Alternative names:
Acyl-CoA synthetase family member 3
Alternative UPACC:
Q4G176; A8K4J8; C9JQL6; Q6INA0; Q8N2F7
Background:
Malonate--CoA ligase ACSF3, also known as Acyl-CoA synthetase family member 3, plays a crucial role in mitochondrial fatty acid synthesis. It activates malonate and methylmalonate into their CoA thioesters, showing a preference for very-long-chain substrates. This enzyme's activity is pivotal for cellular energy metabolism and lipid biosynthesis.
Therapeutic significance:
The enzyme is linked to Combined malonic and methylmalonic aciduria, a metabolic disorder characterized by significant aciduria, neurologic manifestations, and developmental delays. Understanding the role of Malonate--CoA ligase ACSF3 could open doors to potential therapeutic strategies for this debilitating disease.