Focused On-demand Library for N-acetylneuraminate 9-O-acetyltransferase

Focused On-demand Libraries - Reaxense Collaboration

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.