Focused On-demand Library for Poly [ADP-ribose] polymerase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

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.

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 1; DNA ADP-ribosyltransferase PARP1; NAD(+) ADP-ribosyltransferase 1; Poly[ADP-ribose] synthase 1; Protein poly-ADP-ribosyltransferase PARP1

Alternative UPACC:

P09874; B1ANJ4; Q8IUZ9


Poly [ADP-ribose] polymerase 1 (PARP1), also known as ADP-ribosyltransferase diphtheria toxin-like 1 and several other names, plays a pivotal role in DNA repair. It mediates poly-ADP-ribosylation of proteins, a process crucial for responding to DNA damage. PARP1's activity involves transferring ADP-ribose units to target proteins, facilitating DNA repair mechanisms. This enzyme's specificity for various amino acids is influenced by interacting factors like HPF1 and NMNAT1, which guide its activity towards specific residues such as serine and tyrosine.

Therapeutic significance:

Understanding the role of Poly [ADP-ribose] polymerase 1 could open doors to potential therapeutic strategies. Its central function in DNA repair pathways highlights its potential as a target for developing treatments for conditions stemming from DNA damage and repair mechanisms.

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