Focused On-demand Library for G-protein coupled bile acid receptor 1

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8TDU6

UPID:

GPBAR_HUMAN

Alternative names:

G-protein coupled receptor GPCR19; Membrane-type receptor for bile acids; hBG37

Alternative UPACC:

Q8TDU6; B3KV35

Background:

G-protein coupled bile acid receptor 1 (GPBAR1), also known as GPCR19, plays a pivotal role in bile acid signaling. This receptor's engagement with bile acids triggers its internalization and activates key signaling pathways, including extracellular signal-regulated kinase and cAMP production. Such processes are crucial for maintaining physiological homeostasis and regulating immune responses, particularly in suppressing macrophage functions.

Therapeutic significance:

Understanding the role of G-protein coupled bile acid receptor 1 could open doors to potential therapeutic strategies. Its involvement in critical signaling pathways and immune regulation highlights its potential as a target for treating diseases where bile acid signaling and macrophage functions are disrupted.