Focused On-demand Library for Heparan-sulfate 6-O-sulfotransferase 1

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 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

O60243

UPID:

H6ST1_HUMAN

Alternative names:

Alternative UPACC:

O60243; B4DEP2; B4DJ29; Q53SL2; Q9BVI1

Background:

Heparan-sulfate 6-O-sulfotransferase 1, encoded by the gene with accession number O60243, is a pivotal enzyme in the modification of heparan sulfate. This enzyme catalyzes the transfer of sulfate groups, playing a crucial role in the structural diversity of heparan sulfate. Its activity is essential for various biological processes, including neuronal development and limb formation, where it influences neuron branching and potentially limb development through its preference for iduronic acid.

Therapeutic significance:

The enzyme's involvement in Hypogonadotropic hypogonadism 15 with or without anosmia highlights its clinical relevance. This condition, characterized by delayed or absent sexual maturation and low levels of gonadotropins and testosterone, underscores the enzyme's potential as a therapeutic target. Understanding the role of Heparan-sulfate 6-O-sulfotransferase 1 could open doors to potential therapeutic strategies for treating not only reproductive disorders but also associated non-reproductive phenotypes like anosmia and sensorineural hearing loss.