Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
P08842

UPID:
STS_HUMAN

ALTERNATIVE NAMES:
Arylsulfatase C; Estrone sulfatase; Steroid sulfatase; Steryl-sulfate sulfohydrolase

ALTERNATIVE UPACC:
P08842; B2RA47

BACKGROUND:
The enzyme Steryl-sulfatase, with alternative names such as Arylsulfatase C and Estrone sulfatase, is essential for converting sulfated steroid precursors to their free steroid forms. This biochemical process is vital for the proper functioning of steroid hormones across the body, influencing a wide range of physiological responses.

THERAPEUTIC SIGNIFICANCE:
Linked to the genetic condition Ichthyosis, X-linked, Steryl-sulfatase's dysfunction manifests in severe skin abnormalities shortly after birth. Targeting the molecular mechanisms of this enzyme offers a promising avenue for developing novel treatments for affected individuals.

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