Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 top-notch dedicated system is used to design specialised libraries.


 

Fig. 1. The screening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast 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
Receptor.AI
 
UPACC
Q15762

UPID:
CD226_HUMAN

ALTERNATIVE NAMES:
DNAX accessory molecule 1

ALTERNATIVE UPACC:
Q15762; B2R818

BACKGROUND:
CD226 antigen, identified as DNAX accessory molecule 1, is integral to the immune system's functionality. It engages in critical activities such as intercellular adhesion and lymphocyte signaling, which are essential for the cytotoxic actions of CTL and NK cells. By binding to NECTIN2, CD226 activates T-cell proliferation and the production of significant cytokines like IL2 and IFNG, underscoring its role in immune defense mechanisms. Its competitive interaction with PVRIG for NECTIN2 binding further emphasizes its importance in immune regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of the CD226 antigen presents a promising avenue for developing therapeutic interventions. Given its central role in mediating immune responses, strategies aimed at modulating CD226 activity could lead to breakthrough treatments for enhancing the body's defense against pathogens and diseases.

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