Focused On-demand Library for ATP-dependent 6-phosphofructokinase, liver type

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
P17858

UPID:
PFKAL_HUMAN

ALTERNATIVE NAMES:
6-phosphofructokinase type B; Phosphofructo-1-kinase isozyme B; Phosphohexokinase

ALTERNATIVE UPACC:
P17858; Q96A64; Q96IH4; Q9BR91

BACKGROUND:
The enzyme ATP-dependent 6-phosphofructokinase, liver type, identified by the accession number P17858, is a critical regulator of glycolysis. It facilitates the conversion of D-fructose 6-phosphate into fructose 1,6-bisphosphate, a key step in energy production. Beyond its metabolic functions, this enzyme plays a significant role in immune defense by controlling the production of reactive oxygen species in phagocytes, thereby influencing the body's response to bacterial infections.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of ATP-dependent 6-phosphofructokinase, liver type, offers promising avenues for the development of novel treatments. Its dual role in metabolism and immune regulation makes it an attractive candidate for therapeutic intervention in diseases related to metabolic dysregulation and immune system dysfunction.

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