Focused On-demand Library for Proprotein convertase subtilisin/kexin type 9

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q8NBP7

UPID:
PCSK9_HUMAN

ALTERNATIVE NAMES:
Neural apoptosis-regulated convertase 1; Proprotein convertase 9; Subtilisin/kexin-like protease PC9

ALTERNATIVE UPACC:
Q8NBP7; A8T640; C0JYY9; Q5PSM5; Q5SZQ2

BACKGROUND:
The enzyme Proprotein convertase subtilisin/kexin type 9 (PCSK9) is integral to maintaining plasma cholesterol levels. It ensures the degradation of key lipid receptors, thereby controlling LDL cholesterol uptake. Beyond lipid metabolism, PCSK9 affects sodium channel expression and autophagosome-mediated processes, highlighting its broad biological significance.

THERAPEUTIC SIGNIFICANCE:
PCSK9's involvement in familial hypercholesterolemia underscores its potential as a therapeutic target. By influencing LDL receptor degradation, PCSK9 modulators can significantly impact cholesterol management and reduce the risk of coronary heart disease, making it a focal point in cardiovascular disease treatment strategies.

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