home/categories/computational-chemistry/gptomics-bioskills-chemoinformatics-virtual-screening-skill-md
computational-chemistryresearch
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
Обновлено 2/13/2026
Звёзды
471
Форки
81
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.
Установка
$ install --globalskills.sh
Использование
После установки вы можете использовать этот skill, выполнив следующую команду в терминале:
skills use bio-virtual-screening