AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phosphatidylcholine:ceramide cholinephosphotransferase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q86VZ5

UPID:

SMS1_HUMAN

Alternative names:

Medulla oblongata-derived protein; Sphingomyelin synthase 1; Transmembrane protein 23

Alternative UPACC:

Q86VZ5; D3DWC4; Q68U43; Q6EKK0; Q75SP1

Background:

Phosphatidylcholine:ceramide cholinephosphotransferase 1, also known as Sphingomyelin synthase 1, plays a pivotal role at the Golgi apparatus. It catalyzes the reversible transfer of phosphocholine in sphingomyelin biosynthesis, influencing the balance between ceramide, sphingomyelin, and diacylglycerol. This balance is crucial for cell signaling, including mitogenic and proapoptotic pathways, and for the structural integrity of membrane rafts, which are essential for signal transduction and protein sorting.

Therapeutic significance:

Understanding the role of Phosphatidylcholine:ceramide cholinephosphotransferase 1 could open doors to potential therapeutic strategies.

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