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computational-chemistryresearch
diffdock-molecular-docking
Diffusion-based molecular docking to predict 3D ligand–protein binding poses (blind docking) with confidence scoring; use when you need pose prediction for drug discovery or virtual screening.
maintainer
aipoch
Updated 3/23/2026
Stars
124
Forks
16
quick start
Installation and usage
Diffusion-based molecular docking to predict 3D ligand–protein binding poses (blind docking) with confidence scoring; use when you need pose prediction for drug discovery or virtual screening.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use diffdock-molecular-docking