Focused On-demand Library for NPC1-like intracellular cholesterol transporter 1

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.

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 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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9UHC9

UPID:

NPCL1_HUMAN

Alternative names:

Niemann-Pick C1-like protein 1

Alternative UPACC:

Q9UHC9; A4D2J7; B7ZLE6; D3DVK9; Q17RV5; Q6R3Q4; Q9UHC8

Background:

NPC1-like intracellular cholesterol transporter 1, also known as Niemann-Pick C1-like protein 1, is pivotal in cholesterol homeostasis. It facilitates cholesterol uptake across the plasma membrane of intestinal enterocytes and is involved in the absorption of plant sterols. This protein is the direct molecular target of ezetimibe, a drug used to treat hypercholesterolemia. It plays a role in lipid metabolism regulation and may be involved in caveolin trafficking.

Therapeutic significance:

Understanding the role of NPC1-like intracellular cholesterol transporter 1 could open doors to potential therapeutic strategies.