AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Endoplasmic reticulum chaperone BiP

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 high-tech, dedicated method is applied to construct targeted 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

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.

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