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.
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 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9NY59
UPID:
NSMA2_HUMAN
Alternative names:
Neutral sphingomyelinase 2; Neutral sphingomyelinase II
Alternative UPACC:
Q9NY59; B7ZL82; Q2M1S8
Background:
Sphingomyelin phosphodiesterase 3, also known as Neutral sphingomyelinase 2, plays a crucial role in the hydrolysis of sphingomyelin to ceramide and phosphocholine. This process is pivotal for cellular functions such as apoptosis, growth arrest, and regulation of the cell cycle. The protein's ability to bind to anionic phospholipids modulates its enzymatic activity and subcellular location, highlighting its significance in cellular signaling pathways.
Therapeutic significance:
Understanding the role of Sphingomyelin phosphodiesterase 3 could open doors to potential therapeutic strategies. Its involvement in key cellular processes such as apoptosis and cell cycle regulation makes it a promising target for drug discovery efforts aimed at treating diseases where these processes are dysregulated.