Focused On-demand Library for Protein-arginine deiminase type-4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Reaxense

upacc

Q9UM07

UPID:

PADI4_HUMAN

Alternative names:

HL-60 PAD; Peptidylarginine deiminase IV; Protein-arginine deiminase type IV

Alternative UPACC:

Q9UM07; A8K392; B2RBW0; Q5VTZ8; Q70SX4

Background:

Protein-arginine deiminase type-4 (PAD4), also known as Peptidylarginine deiminase IV, plays a pivotal role in the post-translational modification of proteins through the citrullination of arginine residues. This process is crucial for histone code regulation, stem cell maintenance, and the innate immune response, including the formation of neutrophil extracellular traps (NETs) to bind pathogens.

Therapeutic significance:

PAD4's involvement in rheumatoid arthritis, characterized by autoimmune features and joint inflammation, highlights its potential as a therapeutic target. The protein's role in disease pathogenesis, through variants affecting mRNA stability rather than its enzymatic activity, underscores the importance of understanding PAD4's function for developing novel treatments.