Focused On-demand Library for Phosphatidylcholine:ceramide cholinephosphotransferase 2

Focused On-demand Libraries - Reaxense Collaboration

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 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.

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 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q8NHU3

UPID:

SMS2_HUMAN

Alternative names:

Sphingomyelin synthase 2

Alternative UPACC:

Q8NHU3; A8K2S9; B2RA61

Background:

Phosphatidylcholine:ceramide cholinephosphotransferase 2, also known as Sphingomyelin synthase 2, plays a pivotal role in sphingomyelin synthesis and homeostasis at the plasma membrane. It catalyzes the transfer of phosphocholine between phosphatidylcholine and ceramide, influencing the balance between diacylglycerol and ceramide levels. This enzyme's activity is crucial for regulating receptor-mediated signal transduction, membrane raft structure, and secretory transport.

Therapeutic significance:

Given its involvement in the regulation of critical cellular processes and its association with Calvarial doughnut lesions with bone fragility, understanding the role of Phosphatidylcholine:ceramide cholinephosphotransferase 2 could open doors to potential therapeutic strategies for bone diseases and disorders related to sphingolipid metabolism.