Focused On-demand Library for Peroxisomal acyl-coenzyme A oxidase 2

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


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
Receptor.AI
 
UPACC
Q99424

UPID:
ACOX2_HUMAN

ALTERNATIVE NAMES:
3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestanoyl-CoA 24-hydroxylase; 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestanoyl-CoA oxidase; Trihydroxycoprostanoyl-CoA oxidase

ALTERNATIVE UPACC:
Q99424; A6NF16; B2R8U5

BACKGROUND:
Peroxisomal acyl-coenzyme A oxidase 2, identified by its activity in oxidizing bile acid intermediates, is a key player in the metabolic pathway that produces bile acids from cholesterol. Its ability to process both di- and tri-hydroxycholestanoic acids underscores its critical function in the liver's biochemical landscape, ensuring the proper breakdown and utilization of fats in the diet.

THERAPEUTIC SIGNIFICANCE:
Given its central role in bile acid metabolism, mutations affecting Peroxisomal acyl-coenzyme A oxidase 2 are implicated in Congenital bile acid synthesis defect 6. This genetic condition underscores the enzyme's therapeutic significance, as interventions targeting its activity could provide a novel approach to treating or managing this rare but impactful disorder. The exploration of this enzyme's function and regulation offers a promising avenue for drug discovery and development.

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