Focused On-demand Library for G-protein coupled receptor 161

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8N6U8

UPID:

GP161_HUMAN

Alternative names:

G-protein coupled receptor RE2

Alternative UPACC:

Q8N6U8; B3KV34; B7Z5D7; B7Z5E8; B7Z5Z6; F5GXD6; F5H6J7; O75963; Q5TGK0; Q5TGK1; Q5TGK2

Background:

G-protein coupled receptor 161 (GPR161) serves as a pivotal negative regulator of the Sonic Hedgehog (Shh) signaling pathway, crucial for neural tube development. It operates by enhancing cAMP levels, thus facilitating the conversion of GLI3 into its repressor form, GLI3R, and suppressing Shh signaling. This regulation is essential for proper embryonic development, with GPR161's activity modulated through its localization in primary cilia and recycling endosomes.

Therapeutic significance:

Given its central role in the Shh signaling pathway, GPR161's dysfunction is implicated in Medulloblastoma, a severe pediatric brain tumor. Understanding the role of G-protein coupled receptor 161 could open doors to potential therapeutic strategies, offering hope for targeted interventions in Shh pathway-related diseases.