AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Bile acid receptor

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for receptors.

 Fig. 1. The sreening workflow of Receptor.AI

The method involves detailed molecular simulations of the receptor in its native membrane environment, with ensemble virtual screening focusing on its conformational mobility. When dealing with dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets on and between the subunits are established to address all possible mechanisms of action.

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

Q96RI1

UPID:

NR1H4_HUMAN

Alternative names:

Farnesoid X-activated receptor; Farnesol receptor HRR-1; Nuclear receptor subfamily 1 group H member 4; Retinoid X receptor-interacting protein 14

Alternative UPACC:

Q96RI1; A1L4K5; B7Z412; B7ZM06; F8VYG8; Q8NFP5; Q8NFP6; Q92943

Background:

The Bile Acid Receptor, also known as Farnesoid X-activated receptor, plays a pivotal role in bile acid homeostasis, lipid and glucose metabolism, and the immune response. It functions as a ligand-activated transcription factor, sensitive to bile acids like chenodeoxycholic acid and deoxycholic acid, regulating genes involved in bile acid synthesis and detoxification.

Therapeutic significance:

Linked to Cholestasis, progressive familial intrahepatic, 5, the receptor's dysfunction highlights its potential as a target for therapeutic intervention in liver diseases. Understanding its role could pave the way for novel treatments for hepatic disorders.

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