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.
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.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q5FYB1
UPID:
ARSI_HUMAN
Alternative names:
-
Alternative UPACC:
Q5FYB1; A1L3B0; B3KV22; B7XD03
Background:
Arylsulfatase I exhibits unique arylsulfatase activity at neutral pH in the presence of SUMF1, primarily observed in the secretion medium of retinal cell lines. This activity highlights its potential role in cellular processes, despite the absence of activity in cell extracts.
Therapeutic significance:
Understanding the role of Arylsulfatase I could open doors to potential therapeutic strategies. Its unique enzymatic function suggests a nuanced role in cellular biology, offering a promising avenue for drug discovery and development.