Focused On-demand Library for Secretin receptor

Details

Focused On-demand Libraries - Receptor.AI 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 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 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


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
Receptor.AI
 
UPACC
P47872

UPID:
SCTR_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P47872; Q12961; Q13213; Q53T00

BACKGROUND:
Secretin Receptor, a key player in the body's response to food intake, is crucial for maintaining the balance of fluids and pH in the gastrointestinal tract. By mediating the actions of secretin, it controls the secretion of gastric acid and the production of bicarbonate, ensuring optimal digestion. Its role extends to the activation of brown adipose tissue, contributing to diet-induced thermogenesis and influencing satiety signals, which are essential for energy homeostasis.

THERAPEUTIC SIGNIFICANCE:
Exploring the Secretin Receptor's function offers a pathway to novel treatments. Given its central role in metabolic regulation and the maintenance of water and pH balance, targeting this receptor could yield breakthroughs in managing diabetes, obesity, and related metabolic conditions.

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