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:
partner
Reaxense
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 (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.