Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
We utilise our cutting-edge, exclusive workflow to develop 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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q16698
UPID:
DECR_HUMAN
Alternative names:
2,4-dienoyl-CoA reductase [NADPH]; Short chain dehydrogenase/reductase family 18C member 1
Alternative UPACC:
Q16698; B7Z6B8; Q2M304; Q93085
Background:
The 2,4-dienoyl-CoA reductase, a mitochondrial enzyme, plays a crucial role in the beta-oxidation pathway, facilitating the metabolism of unsaturated fatty enoyl-CoA esters. Known alternatively as Short chain dehydrogenase/reductase family 18C member 1, it catalyzes the NADP-dependent reduction of 2,4-dienoyl-CoA to trans-3-enoyl-CoA, essential for energy production.
Therapeutic significance:
Linked to 2,4-dienoyl-CoA reductase deficiency, a rare metabolic disorder affecting mitochondrial function, the enzyme's study offers insights into novel therapeutic approaches. Understanding its role could open doors to potential therapeutic strategies, especially in treating mitochondrial dysfunctions.