Focused On-demand Library for Protein-arginine deiminase type-3

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.


Our top-notch dedicated system is used to design specialised 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
Q9ULW8

UPID:
PADI3_HUMAN

ALTERNATIVE NAMES:
Peptidylarginine deiminase III; Protein-arginine deiminase type III

ALTERNATIVE UPACC:
Q9ULW8; Q58EY7; Q70SX5

BACKGROUND:
The enzyme Protein-arginine deiminase type-3, with alternative names Peptidylarginine deiminase III and Protein-arginine deiminase type III, is instrumental in converting arginine residues in proteins to citrulline, a process essential for various physiological functions.

THERAPEUTIC SIGNIFICANCE:
Given its association with Uncombable hair syndrome 1, characterized by distinctive hair qualities, the study of Protein-arginine deiminase type-3 holds promise for uncovering novel therapeutic avenues. This could lead to innovative treatments that specifically target the underlying genetic mechanisms of the syndrome.

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