Focused On-demand Library for Protein-arginine deiminase type-2

Focused On-demand Libraries - Reaxense 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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9Y2J8

UPID:

PADI2_HUMAN

Alternative names:

PAD-H19; Peptidylarginine deiminase II; Protein-arginine deiminase type II

Alternative UPACC:

Q9Y2J8; Q96DA7; Q9UPN2

Background:

Protein-arginine deiminase type-2 (PAD2), also known as Peptidylarginine deiminase II and PAD-H19, plays a crucial role in the post-translational modification of proteins by catalyzing the deimination of arginine residues. This enzymatic process converts arginine into citrulline, altering the protein's structure and function.

Therapeutic significance:

Understanding the role of Protein-arginine deiminase type-2 could open doors to potential therapeutic strategies. Its unique ability to modify protein arginine residues positions it as a key player in various physiological processes, offering a novel target for drug discovery.