Focused On-demand Library for Pantothenate kinase 3

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q9H999

UPID:
PANK3_HUMAN

ALTERNATIVE NAMES:
Pantothenic acid kinase 3

ALTERNATIVE UPACC:
Q9H999; D3DQL1; Q53FJ9; Q7RTX4

BACKGROUND:
Pantothenate kinase 3, known alternatively as Pantothenic acid kinase 3, is essential for the biosynthesis of coenzyme A (CoA), initiating the process by phosphorylating pantothenate to form 4'-phosphopantothenate. This enzyme's activity is crucial for the regulation of CoA levels, which are vital for numerous metabolic pathways, including lipid metabolism and the Krebs cycle.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Pantothenate kinase 3 offers a promising avenue for the development of novel therapeutic approaches. Given its key role in coenzyme A synthesis, targeting this enzyme could lead to breakthroughs in treating metabolic diseases and improving energy metabolism.

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