Focused On-demand Library for Interferon-inducible double-stranded RNA-dependent protein kinase activator A

Details

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 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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


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
O75569

UPID:
PRKRA_HUMAN

ALTERNATIVE NAMES:
PKR-associated protein X; PKR-associating protein X; Protein activator of the interferon-induced protein kinase; Protein kinase, interferon-inducible double-stranded RNA-dependent activator

ALTERNATIVE UPACC:
O75569; A8K3I6; Q53G24; Q6X7T5; Q8NDK4

BACKGROUND:
The protein Interferon-inducible double-stranded RNA-dependent protein kinase activator A, known alternatively as Protein activator of the interferon-induced protein kinase, is crucial for activating EIF2AK2/PKR, leading to EIF2S1/EFI2-alpha phosphorylation. This process is vital for translation inhibition and apoptosis induction. It facilitates siRNA production and post-transcriptional gene silencing, and enhances p53/TP53 activity through sumoylation and phosphorylation, indicating its significant role in cellular stress responses and immune defense.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in Dystonia 16, a disorder characterized by generalized dystonia and parkinsonian features, Interferon-inducible double-stranded RNA-dependent protein kinase activator A presents a promising target for therapeutic intervention. Exploring this protein's functions and mechanisms could unveil new pathways for treating or managing dystonia and related neurological conditions.

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