Focused On-demand Library for Apolipoprotein C-I

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.


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 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
P02654

UPID:
APOC1_HUMAN

ALTERNATIVE NAMES:
Apolipoprotein C1

ALTERNATIVE UPACC:
P02654; B2R526; Q6IB97

BACKGROUND:
Apolipoprotein C-I, an essential component of the plasma lipoproteins HDL and VLDL, interferes directly with fatty acid uptake and serves as the major plasma inhibitor of cholesteryl ester transfer protein (CETP). By binding free fatty acids, it significantly impacts their intracellular esterification and modulates the interaction of APOE with beta-migrating VLDL, inhibiting beta-VLDL's binding to LDL receptor-related protein.

THERAPEUTIC SIGNIFICANCE:
The intricate involvement of Apolipoprotein C-I in lipid metabolism and its regulatory effects on lipoprotein interactions highlight its potential as a target for therapeutic intervention. Exploring its functions further could lead to innovative approaches in treating lipid-related disorders and enhancing cardiovascular health.

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