Focused On-demand Library for Endoplasmic reticulum chaperone BiP

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

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

P11021

UPID:

BIP_HUMAN

Alternative names:

78 kDa glucose-regulated protein; Binding-immunoglobulin protein; Heat shock protein 70 family protein 5; Heat shock protein family A member 5; Immunoglobulin heavy chain-binding protein

Alternative UPACC:

P11021; B0QZ61; Q2EF78; Q9NPF1; Q9UK02

Background:

The Endoplasmic reticulum chaperone BiP, also known as the 78 kDa glucose-regulated protein, plays a crucial role in protein folding and quality control within the endoplasmic reticulum. It is essential for the correct folding of proteins and the degradation of misfolded proteins, acting through its interaction with DNAJC10/ERdj5. BiP is a key repressor of the ERN1/IRE1-mediated unfolded protein response, a vital process in cellular stress management.

Therapeutic significance:

Understanding the role of Endoplasmic reticulum chaperone BiP could open doors to potential therapeutic strategies. Its involvement in protein folding and stress responses in the endoplasmic reticulum highlights its potential as a target in diseases related to protein misfolding and cellular stress.