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.
Our top-notch dedicated system is used to design specialised libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q70J99
UPID:
UN13D_HUMAN
Alternative names:
Munc13-4
Alternative UPACC:
Q70J99; B4DWG9; Q9H7K5
Background:
Protein unc-13 homolog D, also known as Munc13-4, is pivotal in cytotoxic granule exocytosis in lymphocytes. It is essential for granule maturation, docking, and priming at the immunologic synapse. Munc13-4 facilitates the assembly of recycling and late endosomal structures, leading to the formation of an endosomal exocytic compartment that merges with perforin-containing granules at the immunologic synapse, enabling their exocytosis. It also plays a crucial role in Ca(2+)-dependent secretory lysosome exocytosis in mast cells.
Therapeutic significance:
Munc13-4's dysfunction is linked to Hemophagocytic lymphohistiocytosis, familial, 3, a rare disorder characterized by immune dysregulation, hypercytokinemia, and organ infiltration by activated lymphocytes and macrophages. Understanding Munc13-4's role could lead to novel therapeutic strategies for this and potentially other immune-related disorders.