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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.