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bio-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 predicted binding affinity. Use when screening chemical libraries against a protein structure to find potential binders.
maintainer
GPTomics
更新於 2/13/2026
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quick start
Installation and usage
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 predicted binding affinity. Use when screening chemical libraries against a protein structure to find potential binders.
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use bio-virtual-screening