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.


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.


We utilise our cutting-edge, exclusive workflow to develop focused 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.


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
Q8WY91

UPID:
THAP4_HUMAN

ALTERNATIVE NAMES:
Ferric Homo sapiens nitrobindin; THAP domain-containing protein 4

ALTERNATIVE UPACC:
Q8WY91; Q53NU7; Q6GRN0; Q6IPJ3; Q9NW26; Q9Y325

BACKGROUND:
The protein Peroxynitrite isomerase THAP4, alternatively named Ferric Homo sapiens nitrobindin, serves a pivotal function in mitigating oxidative stress by converting peroxynitrite to nitrate. Its capacity to act as a peroxynitrite isomerase and bind NO in vitro suggests a significant role in sensing and detoxifying RNS and ROS, potentially influencing transcriptional activities through its N-terminal region.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Peroxynitrite isomerase THAP4 offers promising avenues for the development of novel therapeutic interventions.

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