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.
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 high-tech, dedicated method is applied to construct 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 stands out due to several important features:
partner
Reaxense
upacc
P49917
UPID:
DNLI4_HUMAN
Alternative names:
DNA ligase IV; Polydeoxyribonucleotide synthase [ATP] 4
Alternative UPACC:
P49917; Q8IY66; Q8TEU5
Background:
DNA ligase 4, also known as Polydeoxyribonucleotide synthase [ATP] 4, plays a crucial role in DNA non-homologous end joining (NHEJ), a key pathway for repairing double-strand breaks (DSBs). It catalyzes the rejoining of DNA breaks, essential for maintaining genomic stability and supporting cellular repair mechanisms.
Therapeutic significance:
DNA ligase 4's involvement in LIG4 syndrome and a specific form of severe combined immunodeficiency highlights its therapeutic potential. Targeting its pathway could lead to innovative treatments for these genetic disorders, emphasizing the importance of understanding its function and regulation.