Focused On-demand Library for Glutathione S-transferase kappa 1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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.


Our top-notch dedicated system is used to design specialised 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 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
Q9Y2Q3

UPID:
GSTK1_HUMAN

ALTERNATIVE NAMES:
GST 13-13; GST class-kappa; GSTK1-1; Glutathione S-transferase subunit 13

ALTERNATIVE UPACC:
Q9Y2Q3; B4DIH1; B4DSY2; Q6P4H0; Q7Z520; Q9P1S4

BACKGROUND:
The enzyme Glutathione S-transferase kappa 1, with alternative names such as GSTK1-1, GST 13-13, and Glutathione S-transferase subunit 13, is integral to the body's defense mechanism against toxicants. It facilitates the conjugation of glutathione with harmful substances, a process critical for their detoxification. The enzyme's activity with substrates like 1-chloro-2,4-dinitrobenzene (CDNB) underscores its significant role in cellular protection.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Glutathione S-transferase kappa 1 offers a promising avenue for drug discovery. By elucidating its detoxification mechanisms, researchers can identify novel approaches to boost the body's natural defense systems, paving the way for innovative detoxification therapies.

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