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.


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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
P50225

UPID:
ST1A1_HUMAN

ALTERNATIVE NAMES:
Aryl sulfotransferase 1; HAST1/HAST2; Phenol sulfotransferase 1; Phenol-sulfating phenol sulfotransferase 1; ST1A3; Thermostable phenol sulfotransferase

ALTERNATIVE UPACC:
P50225; Q2NL71; Q86U58; Q92818; Q9BVU6; Q9UGG7

BACKGROUND:
The enzyme Sulfotransferase 1A1, also referred to as ST1A3 or Thermostable phenol sulfotransferase, is integral to the sulfonation process, which increases the solubility and excretion of compounds. It targets a wide array of acceptor molecules, including small phenolic compounds and drugs like minoxidil. Furthermore, it plays a pivotal role in the bioactivation of carcinogenic substances, leading to DNA adduct formation and potential mutagenesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Sulfotransferase 1A1 offers a promising avenue for developing novel therapeutic approaches. Its broad substrate specificity and role in detoxifying endogenous and exogenous compounds underscore its potential as a target in designing drugs that can modulate its activity for treating diseases related to impaired metabolism or detoxification.

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