Focused On-demand Library for Sphingomyelin phosphodiesterase 3

Focused On-demand Libraries - Reaxense Collaboration

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.