Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
Our top-notch dedicated system is used to design specialised 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 stands out due to several important features:
partner
Reaxense
upacc
Q99986
UPID:
VRK1_HUMAN
Alternative names:
Vaccinia-related kinase 1
Alternative UPACC:
Q99986; Q3SYL2
Background:
Serine/threonine-protein kinase VRK1, also known as Vaccinia-related kinase 1, plays a pivotal role in cell cycle regulation, nuclear condensation, and transcription regulation. It is instrumental in Golgi disassembly during mitosis, phosphorylates p53/TP53 to potentially regulate its interaction with MDM2, and activates ATF2's transcriptional activity through phosphorylation. VRK1's involvement in DNA damage response is highlighted by its phosphorylation of KAT5, enhancing chromatin association and histone acetyltransferase activity.
Therapeutic significance:
VRK1's mutation is linked to Pontocerebellar hypoplasia 1A, a severe neurological disorder characterized by motor dysfunction, muscle hypotonia, and respiratory insufficiency. Understanding the role of Serine/threonine-protein kinase VRK1 could open doors to potential therapeutic strategies for this debilitating condition.