Focused On-demand Library for Galectin-8

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by 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 utilise our cutting-edge, exclusive workflow to develop focused libraries.


 

Fig. 1. The screening 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.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
O00214

UPID:
LEG8_HUMAN

ALTERNATIVE NAMES:
Po66 carbohydrate-binding protein; Prostate carcinoma tumor antigen 1

ALTERNATIVE UPACC:
O00214; O15215; Q5T3P5; Q5T3Q4; Q8TEV1; Q96B92; Q9BXC8; Q9H584; Q9H585; Q9UEZ6; Q9UP32; Q9UP33; Q9UP34

BACKGROUND:
Galectin-8 functions as a sensor for membrane damage, playing a vital role in the body's defense mechanism against infections. By binding to specific beta-galactoside ligands on the lumenal side of the endosome membrane, it detects membrane ruptures, a critical step in restricting pathogen proliferation. Galectin-8's interaction with CALCOCO2/NDP52 is crucial for initiating autophagy, a process vital for limiting infections from bacteria like S.typhimurium and viruses within the Picornaviridae family. Its specificity for 3'-O-sialylated and 3'-O-sulfated glycans highlights its unique binding capabilities.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Galectin-8 could open doors to potential therapeutic strategies.

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