Focused On-demand Library for Carbohydrate sulfotransferase 14

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q8NCH0

UPID:
CHSTE_HUMAN

ALTERNATIVE NAMES:
Dermatan 4-sulfotransferase 1

ALTERNATIVE UPACC:
Q8NCH0; Q6PJ31; Q6UXA0; Q96P94

BACKGROUND:
The enzyme Carbohydrate sulfotransferase 14, known alternatively as Dermatan 4-sulfotransferase 1, is instrumental in dermatan sulfate biosynthesis. It efficiently transfers sulfate to specific residues, influencing the formation of 4-0-sulfated IdoA blocks critical for dermatan sulfate's biological functions. This enzyme's activity is particularly significant in the context of cerebellar neural network formation during the brain's postnatal development, highlighting its importance in neurological processes.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Carbohydrate sulfotransferase 14 could open doors to potential therapeutic strategies. Its direct involvement in Ehlers-Danlos syndrome, musculocontractural type 1, through genetic variants affecting its gene, positions it as a promising target for developing treatments aimed at mitigating the symptoms or the progression of this connective tissue disorder.

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