Focused On-demand Library for Protein mono-ADP-ribosyltransferase PARP3

Available from Reaxense
Predicted by Alphafold

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.

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.

Our high-tech, dedicated method is applied to construct targeted 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.







Alternative names:

ADP-ribosyltransferase diphtheria toxin-like 3; DNA ADP-ribosyltransferase PARP3; IRT1; NAD(+) ADP-ribosyltransferase 3; Poly [ADP-ribose] polymerase 3; Poly[ADP-ribose] synthase 3

Alternative UPACC:

Q9Y6F1; Q8NER9; Q96CG2; Q9UG81


Protein mono-ADP-ribosyltransferase PARP3, also known as ADP-ribosyltransferase diphtheria toxin-like 3, plays a pivotal role in DNA damage response. It mediates mono-ADP-ribosylation of target proteins, crucial for DNA repair mechanisms, including single-strand break repair and non-homologous end-joining (NHEJ). Unlike PARP1 and PARP2, PARP3 does not mediate poly-ADP-ribosylation but is involved in chromatin architecture and DNA metabolism.

Therapeutic significance:

Understanding the role of Protein mono-ADP-ribosyltransferase PARP3 could open doors to potential therapeutic strategies.

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