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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing 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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
O75417
UPID:
DPOLQ_HUMAN
Alternative names:
DNA polymerase eta
Alternative UPACC:
O75417; O95160; Q6VMB5
Background:
DNA polymerase theta, also known as DNA polymerase eta, plays a crucial role in DNA repair mechanisms, specifically through microhomology-mediated end-joining (MMEJ). This alternative repair pathway is activated in response to double-strand breaks, promoting genomic rearrangements and cellular transformation. Unlike most polymerases, it can extend ssDNA and pssDNA substrates, showcasing its versatility in DNA synthesis and repair.
Therapeutic significance:
Given its involvement in breast cancer pathogenesis, targeting DNA polymerase theta presents a promising avenue for therapeutic intervention. Its unique role in DNA repair pathways, especially in cells with compromised homology-recombination repair, highlights its potential as a novel target in cancer treatment strategies.