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.
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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
O75390
UPID:
CISY_HUMAN
Alternative names:
Citrate (Si)-synthase
Alternative UPACC:
O75390; Q71UT9; Q7KZH0; Q96FZ8; Q9BWN8
Background:
Citrate synthase, mitochondrial, also known as Citrate (Si)-synthase, plays a pivotal role in the citric acid cycle. This enzyme catalyzes the synthesis of citrate from acetyl-CoA and oxaloacetate, marking the first step of the cycle critical for energy production in cells.
Therapeutic significance:
Understanding the role of Citrate synthase, mitochondrial could open doors to potential therapeutic strategies. Its central function in cellular metabolism positions it as a key target for research aimed at addressing metabolic disorders.