Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 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.
Our high-tech, dedicated method is applied to construct targeted 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q96PB1
UPID:
CASD1_HUMAN
Alternative names:
CAS1 domain-containing protein 1; Sialate O-acetyltransferase
Alternative UPACC:
Q96PB1; B3KW13; O14574; Q3LIE2; Q6P4R4; Q9H6T9; Q9H770
Background:
N-acetylneuraminate 9-O-acetyltransferase, also known as Sialate O-acetyltransferase, plays a crucial role in the modification of sialic acids, sugars critical for cell-cell interactions and host-pathogen recognition. This enzyme specifically catalyzes the 9-O-acetylation of sialic acids, a modification that impacts various biological processes.
Therapeutic significance:
Understanding the role of N-acetylneuraminate 9-O-acetyltransferase could open doors to potential therapeutic strategies. Its involvement in cell-cell interactions and host-pathogen recognition suggests a pivotal role in immune response and infectious diseases, making it a target of interest for drug discovery.