Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
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.
Our library stands out due to several important features:
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.