Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P49916
UPID:
DNLI3_HUMAN
Alternative names:
DNA ligase III; Polydeoxyribonucleotide synthase [ATP] 3
Alternative UPACC:
P49916; E5KLB5; E5KLB6; Q16714; Q6NVK3
Background:
DNA ligase 3, also known as Polydeoxyribonucleotide synthase [ATP] 3, plays a critical role in DNA repair mechanisms. Isoform 3 collaborates with DNA-repair protein XRCC1 in the nucleus to mend DNA strand-breaks and facilitate sister chromatid exchange post ionizing radiation and alkylating agents exposure. Conversely, Isoform 1 is pivotal in mitochondrial base-excision DNA repair, highlighting its essential function in maintaining genomic and mitochondrial integrity.
Therapeutic significance:
The association of DNA ligase 3 with Mitochondrial DNA depletion syndrome 20, MNGIE type, underscores its therapeutic significance. This syndrome, characterized by severe gut dysmotility, muscle weakness, and neurological abnormalities, points to the critical role of DNA ligase 3 in mitochondrial function and integrity. Understanding the role of DNA ligase 3 could open doors to potential therapeutic strategies for addressing mitochondrial disorders.