Focused On-demand Library for Serine/threonine-protein kinase/endoribonuclease IRE1

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.

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 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.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O75460

UPID:

ERN1_HUMAN

Alternative names:

Endoplasmic reticulum-to-nucleus signaling 1; Inositol-requiring protein 1; Ire1-alpha

Alternative UPACC:

O75460; A1L457; A8K8N8; A8MXS7; Q59EE2

Background:

Serine/threonine-protein kinase/endoribonuclease IRE1, also known as Endoplasmic reticulum-to-nucleus signaling 1, plays a pivotal role in the endoplasmic reticulum unfolded protein response (UPR). This protein acts as a key sensor for UPR, transitioning from an inactive monomeric state to an active homodimer that promotes autophosphorylation and endoribonuclease activity upon accumulation of misfolded proteins.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase/endoribonuclease IRE1 could open doors to potential therapeutic strategies.