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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
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 utilise our cutting-edge, exclusive workflow to develop focused 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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q9NRA0
UPID:
SPHK2_HUMAN
Alternative names:
-
Alternative UPACC:
Q9NRA0; A0T4C8; B4DU87; Q9BRN1; Q9H0Q2; Q9NWU7
Background:
Sphingosine kinase 2 (SK2) plays a pivotal role in cellular processes by catalyzing the formation of sphingosine-1-phosphate (SPP), a crucial lipid mediator. SK2's activity influences various cellular functions, including apoptosis, mitochondrial respiration, and epigenetic regulation of gene expression. Its interaction with proteins like HDAC1 and HDAC2 modulates histone acetylation, impacting gene expression and cell cycle regulation.
Therapeutic significance:
Understanding the role of Sphingosine kinase 2 could open doors to potential therapeutic strategies. Its involvement in apoptosis, mitochondrial function, and gene expression regulation highlights its potential as a target in diseases where these processes are dysregulated.