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.
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.
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
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
P53396
UPID:
ACLY_HUMAN
Alternative names:
ATP-citrate (pro-S-)-lyase; Citrate cleavage enzyme
Alternative UPACC:
P53396; B4DIM0; B4E3P0; Q13037; Q9BRL0
Background:
ATP-citrate synthase, also known as ATP-citrate (pro-S-)-lyase or Citrate cleavage enzyme, plays a pivotal role in cellular metabolism. It catalyzes the conversion of citrate into oxaloacetate and acetyl-CoA, a crucial step in the biosynthesis of cholesterol and fatty acids.
Therapeutic significance:
Understanding the role of ATP-citrate synthase could open doors to potential therapeutic strategies. Its central function in metabolic pathways highlights its potential as a target for treating metabolic disorders.