Virtual Screening for Flavonoids
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Description:
This template shows a virtual screening pipeline that starts with nearly 600,000 molecules from the ChEBI database, narrows to molecular docking of more than 1,500 flavonoids against a target protein, and proceeds through selected hits, ADME and toxicity predictions, and molecular dynamics simulation. Supporting panels show docking poses, toxicity class and LD50 predictions, and an RMSD plot over simulation time.
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This template shows a virtual screening pipeline that starts with nearly 600,000 molecules from the ChEBI database, narrows to molecular docking of more than 1,500 flavonoids against a target protein, and proceeds through selected hits, ADME and toxicity predictions, and molecular dynamics simulation. Supporting panels show docking poses, toxicity class and LD50 predictions, and an RMSD plot over simulation time.