AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Peroxisomal ATPase PEX1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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:

Peroxisomal ATPase PEX1, also known as Peroxin-1, plays a crucial role in the biogenesis of peroxisomes. It is part of the PEX1-PEX6 AAA ATPase complex, essential for recycling the PEX5 receptor by extracting it from peroxisomal membranes. This process is vital for the proper functioning of peroxisomes, cellular organelles that break down very long chain fatty acids and other harmful substances.

Therapeutic significance:

PEX1 is linked to a spectrum of peroxisome biogenesis disorders, including Zellweger syndrome, neonatal adrenoleukodystrophy, and infantile Refsum disease. These genetic conditions underscore the protein's critical role in human health. Understanding the function of Peroxisomal ATPase PEX1 could pave the way for innovative treatments for these life-threatening disorders.

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