Focused On-demand Library for Oxysterols receptor LXR-beta

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 top-notch dedicated system is used to design specialised 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P55055

UPID:

NR1H2_HUMAN

Alternative names:

Liver X receptor beta; Nuclear receptor NER; Nuclear receptor subfamily 1 group H member 2; Ubiquitously-expressed nuclear receptor

Alternative UPACC:

P55055; A8K490; B4DNM6; E7EWA6; Q12970; Q5I0Y1

Background:

Oxysterols receptor LXR-beta, also known as Liver X receptor beta, plays a pivotal role in cholesterol homeostasis, lipid metabolism, and inflammatory processes. It functions by binding to specific DNA sequences, regulating the expression of genes involved in lipid uptake, and modulating the inflammatory response in hepatocytes. Its activity is enhanced by ligands and involves critical interactions with proteins such as MYLIP for LDLR regulation, and LPCAT3 for lipid remodeling.

Therapeutic significance:

Understanding the role of Oxysterols receptor LXR-beta could open doors to potential therapeutic strategies. Its involvement in lipid metabolism and inflammation highlights its potential as a target for treating metabolic disorders and inflammatory diseases. The receptor's ability to modulate cholesterol levels and inflammatory responses presents a promising avenue for drug discovery aimed at cardiovascular diseases and liver conditions.