Predicts protein-ligand binding poses with DiffDock diffusion-based molecular docking from PDB structures and SMILES, producing pose confidence scores for virtual screening and structure-based drug design. Use when docking ligands into a protein, generating binding poses, or screening compounds against a target; not for binding affinity prediction. Part of the AlterLab Academic Skills suite.
Install
npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-diffdocknpx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-diffdock -a claude-code -gnpx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-diffdock -a codex -ggemini skills install https://github.com/AlterLab-IEU/AlterLab-Academic-Skills.git --path skills/cheminformatics/alterlab-diffdockgh skill install AlterLab-IEU/AlterLab-Academic-Skills alterlab-diffdockgit clone --depth 1 https://github.com/AlterLab-IEU/AlterLab-Academic-Skills /tmp/AlterLab-IEU__AlterLab-Academic-Skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-diffdock ~/.claude/skills/alterlab-diffdock # Claude Code
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-diffdock ~/.agents/skills/alterlab-diffdock # Codex, Cursor, Gemini CLI, Copilot, OpenCode