Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 use our state-of-the-art dedicated workflow for designing focused 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
Q9UIK4
UPID:
DAPK2_HUMAN
Alternative names:
DAP-kinase-related protein 1
Alternative UPACC:
Q9UIK4; E9JGM7; O75892; Q24JS1
Background:
Death-associated protein kinase 2 (DAP-kinase-related protein 1) is a calcium/calmodulin-dependent serine/threonine kinase. It plays a pivotal role in cellular signaling pathways, influencing cell survival, apoptosis, and autophagy. This kinase mediates both type I apoptotic and type II autophagic cell death signals, with its activity dictating the cellular response. Additionally, it acts as a mediator of anoikis, suppresses malignant epithelial cells' growth, and is involved in granulocytic maturation and motility.
Therapeutic significance:
Understanding the role of Death-associated protein kinase 2 could open doors to potential therapeutic strategies.