virtual-screening

Performs structure-based virtual screening using AutoDock Vina 1.2 for molecular docking. Prepares receptor PDBQT files, generates ligand conformers, defines binding site boxes, and ranks compounds by

by mdbabumiamssm· Repository·other

Run in AgentArea Browse All Skills

Also installable via skills CLI

npx skills add mdbabumiamssm/LLMs-Universal-Life-Science-and-Clinical-Skills-/Skills/Drug_Discovery/Chemoinformatics/virtual-screening

Source

Repo:github.com/mdbabumiamssm/LLMs-Universal-Life-Science-and-Clinical-Skills-

Path:Skills/Drug_Discovery/Chemoinformatics/virtual-screening(main)

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