⚠️ The Library Focus module is a custom service available to select users and is To use Library Focus module, please contact us.

Library Focus

The Library Focus module can effectively perform large-scale screening on large libraries of compounds.
It requires a large number of tokens and has a long run time.

Module execution Pipeline

In our existing pipeline, we will execute the Library Focus module during the docking execution phase.

Preceding modules: PocketFinder (recommended), AI-Dock, AI-Dock Plus

Link the Library focus module after the completed PocketFinder module.
The PocketFinder module can be replaced with the AI-dock, AI-dock Plus modules.

Click the 'Run' button.

Parameters

Check the docking area

Double-check the active site information provided by PocketFinder and modify the Docking Box if necessary.

Select ligand library and confidence level

Select the libraries you want to screen, and the confidence level.
The higher the confidence level, the more samples will be sampled per tranche, but at a proportional increase in run time and cost.
💡For more information, see: https://ko.surveymonkey.com/mp/sample-size-calculator/

Module running screen

The Library Focus module performs the screening. The results are sorted in order of binding affinity.

Click the 'Result' Button to see the results.

Result screen

① Result ligands table
② Full tranches heatmap

After module os completed

arious modules are then available to modify or investigate the top compounds selected through Library Focus.
- ChemEdit allows you to modify the structure of a compound.
- InteractionViewer allows you to investigate the interactions between compounds and proteins.
- ADME-Tox allows you to predict toxicity-related properties of compounds.