Focused On-demand Libraries - Receptor.AI 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 Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
P09874

UPID:
PARP1_HUMAN

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

BACKGROUND:
Poly [ADP-ribose] polymerase 1, with alternative names such as DNA ADP-ribosyltransferase PARP1, is a key enzyme in the poly-ADP-ribosylation of proteins, crucial for DNA repair. It recognizes DNA breaks, recruits repair factors, and mediates the ADP-ribosylation of proteins, altering chromatin structure to facilitate repair. The enzyme's activity, including serine ADP-ribosylation, is modulated by interactions with HPF1 and NMNAT1, which confer specificity to its action on different amino acids.

THERAPEUTIC SIGNIFICANCE:
The intricate role of Poly [ADP-ribose] polymerase 1 in DNA repair mechanisms underscores its significance in therapeutic research. Targeting this enzyme could lead to innovative treatments for diseases related to DNA damage, offering new avenues for drug discovery and patient care.

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