AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 4'-phosphopantetheine phosphatase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

Q9NVE7

UPID:

PANK4_HUMAN

Alternative names:

Inactive pantothenic acid kinase 4

Alternative UPACC:

Q9NVE7; B9DI84; Q53EU3; Q5TA84; Q7RTX3; Q9H3X5

Background:

The 4'-phosphopantetheine phosphatase, also known as Inactive pantothenic acid kinase 4, plays a crucial role in the coenzyme A (CoA) pathway. It preferentially hydrolyzes 4'-phosphopantetheine and its damaged forms, thus preventing the accumulation of inactive CoA and acyl carrier protein forms. This activity is vital for maintaining CoA intracellular levels, highlighting its importance in cellular metabolism.

Therapeutic significance:

Given its role in preventing damage in the CoA pathway, understanding the function of 4'-phosphopantetheine phosphatase could open doors to potential therapeutic strategies for diseases like Cataract 49, where it is implicated. Targeting this protein's activity may offer novel approaches for managing or treating this form of congenital cataract.

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