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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.
We employ our advanced, specialised process to create 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.
Key features that set our library apart include:
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.