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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P45381
UPID:
ACY2_HUMAN
Alternative names:
Aminoacylase-2
Alternative UPACC:
P45381
Background:
Aspartoacylase, also known as Aminoacylase-2, plays a crucial role in the brain's metabolic processes. It catalyzes the deacetylation of N-acetylaspartic acid (NAA) to produce acetate and L-aspartate, substances vital for maintaining white matter integrity. NAA's high concentration in the brain underscores Aspartoacylase's significance in neurological health.
Therapeutic significance:
The dysfunction of Aspartoacylase is directly linked to Canavan disease, a rare neurodegenerative disorder. This association highlights the protein's potential as a target for therapeutic intervention. Understanding Aspartoacylase's role could pave the way for innovative treatments for Canavan disease, offering hope for affected individuals.