Focused On-demand Library for Nuclear receptor subfamily 1 group I member 2

Focused On-demand Libraries - Reaxense Collaboration

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:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.