Focused On-demand Library for Autoimmune regulator

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

O43918

UPID:

AIRE_HUMAN

Alternative names:

Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein

Alternative UPACC:

O43918; B2RP50; O43922; O43932; O75745

Background:

The Autoimmune regulator, known as AIRE, is a pivotal transcription factor in promoting self-tolerance in the thymus by regulating tissue-restricted antigens (TRA) expression. Its binding to specific DNA motifs and histone H3 modifications plays a crucial role in the epigenetic regulation of gene expression, primarily expressed by medullary thymic epithelial cells.

Therapeutic significance:

AIRE's malfunction is linked to Autoimmune polyendocrine syndrome 1, showcasing symptoms like chronic mucocutaneous candidiasis, hypoparathyroidism, and Addison disease. Understanding AIRE's role could unveil new therapeutic strategies for autoimmune disorders, leveraging its function in self-tolerance and immune regulation.