Focused On-demand Library for Signal transducer and activator of transcription 3

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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 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.


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
P40763

UPID:
STAT3_HUMAN

ALTERNATIVE NAMES:
Acute-phase response factor

ALTERNATIVE UPACC:
P40763; A8K7B8; K7ENL3; O14916; Q9BW54

BACKGROUND:
The Signal transducer and activator of transcription 3, known for its alternative name Acute-phase response factor, is crucial in transmitting signals from the cell surface to the nucleus, responding to various growth factors. It regulates genes involved in the immune response, cell growth, and apoptosis. STAT3's ability to modulate the differentiation of T-cells and its role in the inflammatory response and cell cycle progression underscore its significance in cellular functioning.

THERAPEUTIC SIGNIFICANCE:
Given STAT3's involvement in diseases such as Hyper-IgE recurrent infection syndrome 1 and multisystem infantile-onset autoimmune disease, it represents a promising target for drug discovery. The protein's role in these conditions suggests that modulating its activity could offer new therapeutic avenues. Understanding the role of STAT3 could open doors to potential therapeutic strategies, highlighting the need for continued research in this field.

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