Focused On-demand Library for Bile acid receptor

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.

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries for receptors.

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the receptor in its native membrane environment and the ensemble virtual screening accounting for its conformational mobility. In the case of dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets are determined on and between the subunits to cover the whole spectrum of possible mechanisms of action.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the 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.