Focused On-demand Library for Oxysterols receptor LXR-alpha

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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.

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

Q13133

UPID:

NR1H3_HUMAN

Alternative names:

Liver X receptor alpha; Nuclear receptor subfamily 1 group H member 3

Alternative UPACC:

Q13133; A8K3J9; D3DQR1; Q8IW13; Q96H87

Background:

Oxysterols receptor LXR-alpha, also known as Liver X receptor alpha and Nuclear receptor subfamily 1 group H member 3, is a pivotal nuclear receptor in cholesterol homeostasis. It activates transcription in a ligand-dependent manner, partnering with retinoic acid receptor (RXR) to mediate retinoid responses. This protein plays a crucial role in regulating cholesterol uptake and is involved in liver metabolism and lipogenesis through specific gene regulation.

Therapeutic significance:

Understanding the role of Oxysterols receptor LXR-alpha could open doors to potential therapeutic strategies, particularly in managing cholesterol levels and liver metabolism disorders.