Focused On-demand Library for Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4

Focused On-demand Libraries - Reaxense Collaboration

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted 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

Q9H3R1

UPID:

NDST4_HUMAN

Alternative names:

Glucosaminyl N-deacetylase/N-sulfotransferase 4; N-heparan sulfate sulfotransferase 4

Alternative UPACC:

Q9H3R1; Q2KHM8

Background:

Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4, also known as Glucosaminyl N-deacetylase/N-sulfotransferase 4 and N-heparan sulfate sulfotransferase 4, plays a pivotal role in the modification of the glycosaminoglycan in heparan sulfate. This enzyme is essential for the biosynthesis of heparin, catalyzing both the N-deacetylation and N-sulfation of glucosamine, leading to the production of N-sulfated heparosan, a critical precursor in heparin biosynthesis.

Therapeutic significance:

Understanding the role of Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4 could open doors to potential therapeutic strategies.