Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes extensive molecular simulations of the receptor in its native membrane environment and the ensemble virtual screening accounting for its conformational mobility. In the case of dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets are determined on and between the subunits to cover the whole spectrum of possible mechanisms of action.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
O14763

UPID:
TR10B_HUMAN

ALTERNATIVE NAMES:
Death receptor 5; TNF-related apoptosis-inducing ligand receptor 2

ALTERNATIVE UPACC:
O14763; O14720; O15508; O15517; O15531; Q6UXM8; Q7Z360; Q9BVE0

BACKGROUND:
The protein Tumor necrosis factor receptor superfamily member 10B, known alternatively as Death receptor 5 or TNF-related apoptosis-inducing ligand receptor 2, is crucial for apoptosis through its interaction with TNFSF10/TRAIL. This interaction leads to the formation of a death-inducing signaling complex, activating a series of proteases for cell apoptosis and playing a role in NF-kappa-B activation.

THERAPEUTIC SIGNIFICANCE:
Its involvement in Squamous cell carcinoma of the head and neck highlights its potential as a therapeutic target. The protein's role in apoptosis and cancer pathogenesis makes it a prime candidate for developing novel treatments for this and potentially other cancers.

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