Focused On-demand Library for Peroxisomal ATPase PEX1

Details

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.


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


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We employ our advanced, specialised process to create targeted 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O43933

UPID:
PEX1_HUMAN

ALTERNATIVE NAMES:
Peroxin-1; Peroxisome biogenesis disorder protein 1; Peroxisome biogenesis factor 1

ALTERNATIVE UPACC:
O43933; A4D1G3; A8KA90; B4DIM7; E9PE75; Q96S71; Q96S72; Q96S73; Q99994

BACKGROUND:
The protein Peroxisomal ATPase PEX1, known alternatively as Peroxin-1, is integral to peroxisome formation and maintenance. It operates within the PEX1-PEX6 complex, facilitating the ATP-dependent removal of the PEX5 receptor from peroxisomal membranes, a key step in PEX5 recycling. This action is crucial for the degradation of harmful substances within peroxisomes.

THERAPEUTIC SIGNIFICANCE:
Mutations in PEX1 are implicated in severe disorders like Zellweger syndrome and neonatal adrenoleukodystrophy, part of the Zellweger spectrum of peroxisome biogenesis disorders. The exploration of Peroxisomal ATPase PEX1's role offers a promising avenue for developing targeted therapies for these disorders, highlighting its therapeutic significance.

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