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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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.

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

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9ULW8

UPID:

PADI3_HUMAN

Alternative names:

Peptidylarginine deiminase III; Protein-arginine deiminase type III

Alternative UPACC:

Q9ULW8; Q58EY7; Q70SX5

Background:

Protein-arginine deiminase type-3, also known as Peptidylarginine deiminase III, plays a crucial role in the post-translational modification of proteins by catalyzing the deimination of arginine residues. This enzymatic process is pivotal in the regulation of protein function and gene expression, impacting various biological pathways.

Therapeutic significance:

Linked to Uncombable hair syndrome 1, a genetic condition marked by unique hair texture and growth patterns, understanding the role of Protein-arginine deiminase type-3 could open doors to potential therapeutic strategies. Its involvement suggests targeted treatments could ameliorate or manage symptoms, enhancing quality of life for affected individuals.