Focused On-demand Library for Sphingosine kinase 1

Focused On-demand Libraries - Receptor.AI 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 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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q9NYA1

UPID:
SPHK1_HUMAN

ALTERNATIVE NAMES:
Acetyltransferase SPHK1

ALTERNATIVE UPACC:
Q9NYA1; Q8N632; Q96GK1; Q9HD92; Q9NY70; Q9NYL3

BACKGROUND:
Sphingosine kinase 1, identified by its alternative name Acetyltransferase SPHK1, is integral to the phosphorylation of sphingosine, leading to the production of SPP, a lipid mediator with significant intra- and extracellular functions. Beyond its kinase activity, it exhibits serine acetyltransferase activity, influencing PTGS2/COX2 acetylation and promoting the secretion of resolving mediators during neuroinflammation. This enzyme's activity is pivotal in cell growth, apoptosis inhibition, and the modulation of inflammatory responses.

THERAPEUTIC SIGNIFICANCE:
The exploration of Sphingosine kinase 1's functions offers a promising avenue for the development of novel therapeutic interventions. Given its involvement in critical cellular and inflammatory pathways, targeting this enzyme could yield breakthrough treatments for conditions characterized by inflammation and neuroinflammation.

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