Focused On-demand Library for Nuclear factor erythroid 2-related factor 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q16236

UPID:

NF2L2_HUMAN

Alternative names:

HEBP1; Nuclear factor, erythroid derived 2, like 2

Alternative UPACC:

Q16236; B2RBU2; B4E338; E9PGJ7; Q53RW6; Q59HH2; Q96F71

Background:

Nuclear factor erythroid 2-related factor 2 (NFE2L2/NRF2) is a pivotal transcription factor in oxidative stress response. It regulates the expression of cytoprotective genes by binding to antioxidant response elements (ARE) in their promoters. Under normal conditions, NFE2L2/NRF2 is ubiquitinated and degraded, but oxidative stress leads to its accumulation and activation, promoting cell survival.

Therapeutic significance:

NFE2L2/NRF2 plays a crucial role in diseases characterized by oxidative stress and inflammation, including Immunodeficiency, developmental delay, and hypohomocysteinemia (IMDDHH). Understanding the role of NFE2L2/NRF2 could open doors to potential therapeutic strategies for these conditions.