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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing focused 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
P15121
UPID:
ALDR_HUMAN
Alternative names:
Aldehyde reductase; Aldose reductase
Alternative UPACC:
P15121; B2R8N3; Q5U031; Q6FGA4; Q6ICP2; Q9BS21; Q9UCI9
Background:
Aldo-keto reductase family 1 member B1, also known as Aldose reductase, plays a pivotal role in the NADPH-dependent reduction of carbonyl-containing compounds to alcohols. It targets a broad spectrum of substrates, including endogenous metabolites like aromatic aldehydes, ketones, and xenobiotics. This enzyme is crucial in the polyol pathway, converting glucose to sorbitol under hyperglycemic conditions, and is involved in the detoxification of dietary and lipid-derived unsaturated carbonyls.
Therapeutic significance:
Understanding the role of Aldo-keto reductase family 1 member B1 could open doors to potential therapeutic strategies.