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.
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.
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.
Key features that set our library apart include:
partner
Reaxense
upacc
O75469
UPID:
NR1I2_HUMAN
Alternative names:
Orphan nuclear receptor PAR1; Orphan nuclear receptor PXR; Pregnane X receptor; Steroid and xenobiotic receptor
Alternative UPACC:
O75469; Q006P5; Q008C8; Q96AC7; Q9UJ22; Q9UJ23; Q9UJ24; Q9UJ25; Q9UJ26; Q9UJ27; Q9UNW4
Background:
The Nuclear receptor subfamily 1 group I member 2, known as the Pregnane X receptor (PXR), plays a pivotal role in the body's response to various substances. It acts as a transcription factor, activating genes involved in the metabolism and secretion of xenobiotics, drugs, and endogenous compounds. PXR is activated by a wide range of compounds, including the antibiotic rifampicin, plant metabolites like hyperforin, and natural steroids such as pregnenolone.
Therapeutic significance:
Understanding the role of the Pregnane X receptor could open doors to potential therapeutic strategies. Its ability to regulate the expression of genes involved in drug metabolism and secretion highlights its potential as a target for modulating drug efficacy and toxicity.