Focused On-demand Library for Poly [ADP-ribose] polymerase tankyrase-1

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.


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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O95271

UPID:
TNKS1_HUMAN

ALTERNATIVE NAMES:
ADP-ribosyltransferase diphtheria toxin-like 5; Poly [ADP-ribose] polymerase 5A; Protein poly-ADP-ribosyltransferase tankyrase-1; TNKS-1; TRF1-interacting ankyrin-related ADP-ribose polymerase; Tankyrase I; Tankyrase-1

ALTERNATIVE UPACC:
O95271; O95272; Q4G0F2; Q59FX0

BACKGROUND:
Tankyrase-1, a key player in the Wnt signaling pathway, telomere length maintenance, and vesicle trafficking, mediates the poly-ADP-ribosylation of various proteins. This modification leads to the ubiquitination and degradation of proteins like AXIN1 and AXIN2, crucial for beta-catenin destruction, and influences centrosome maturation and spindle pole assembly by PARsylation of specific targets.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifaceted functions of Tankyrase-1 offers a promising avenue for the development of novel therapeutic interventions.

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