Focused On-demand Library for Sphingomyelin synthase-related protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q96LT4

UPID:

SAMD8_HUMAN

Alternative names:

Ceramide phosphoethanolamine synthase; Sterile alpha motif domain-containing protein 8

Alternative UPACC:

Q96LT4; Q5JSC5; Q5JSC8; Q66K52

Background:

Sphingomyelin synthase-related protein 1, also known as Ceramide phosphoethanolamine synthase or Sterile alpha motif domain-containing protein 8, plays a pivotal role in sphingolipid metabolism. It is an endoplasmic reticulum (ER) transferase that, unlike sphingomyelin synthases, specializes in the conversion of phosphatidylethanolamine (PE) and ceramide to ceramide phosphoethanolamine (CPE), albeit with low efficiency. This protein acts as a ceramide sensor in the ER, crucial for maintaining ceramide homeostasis and ensuring the integrity of the early secretory pathway.

Therapeutic significance:

Understanding the role of Sphingomyelin synthase-related protein 1 could open doors to potential therapeutic strategies, particularly in managing diseases where sphingolipid metabolism is disrupted.