Focused On-demand Library for Sphingosine kinase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9NYA1

UPID:

SPHK1_HUMAN

Alternative names:

Acetyltransferase SPHK1

Alternative UPACC:

Q9NYA1; Q8N632; Q96GK1; Q9HD92; Q9NY70; Q9NYL3

Background:

Sphingosine kinase 1, also known as Acetyltransferase SPHK1, plays a pivotal role in cellular processes by catalyzing the phosphorylation of sphingosine to sphingosine 1-phosphate (SPP). This enzyme is crucial for cell growth, survival, and the regulation of inflammatory responses. It uniquely acts on D-erythro-sphingosine and sphinganine, showcasing specificity towards its substrates. Its involvement extends to neuroinflammation, where it influences the secretion of inflammatory mediators and participates in endocytic membrane trafficking.

Therapeutic significance:

Understanding the role of Sphingosine kinase 1 could open doors to potential therapeutic strategies. Its central role in cell survival, growth, and inflammation positions it as a key target for drug discovery efforts aimed at treating diseases with underlying inflammatory and neuroinflammatory components.