Focused On-demand Library for Poly [ADP-ribose] polymerase 2

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.

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.

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

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.

partner

Reaxense

upacc

Q9UGN5

UPID:

PARP2_HUMAN

Alternative names:

ADP-ribosyltransferase diphtheria toxin-like 2; DNA ADP-ribosyltransferase PARP2; NAD(+) ADP-ribosyltransferase 2; Poly[ADP-ribose] synthase 2; Protein poly-ADP-ribosyltransferase PARP2

Alternative UPACC:

Q9UGN5; Q8TEU4; Q9NUV2; Q9UMR4; Q9Y6C8

Background:

Poly [ADP-ribose] polymerase 2 (PARP2), also known as ADP-ribosyltransferase diphtheria toxin-like 2, plays a pivotal role in DNA repair. It mediates poly-ADP-ribosylation of proteins, crucial for responding to DNA damage. PARP2's activity involves the transfer of ADP-ribosyl groups to target proteins, facilitating the repair of double-strand DNA breaks by promoting chromatin decompaction and recruitment of repair factors.

Therapeutic significance:

Understanding the role of Poly [ADP-ribose] polymerase 2 could open doors to potential therapeutic strategies.