DockLab: a free, local-first molecular docking GUI with drag-to-adjust 3D boxes and automatic pocket prediction

Hi everyone,

I spent too long wrestling with AutoDock Vina command lines and box coordinates, so I built a desktop tool to make the whole docking workflow faster, more visual, and fully local. It is free, open source, and 100% local: your structures never leave your machine.

What it does:

- Load receptor + ligand by file upload or PDB ID with automatic structure fetching

- Interactive 3D protein-ligand preview powered by 3Dmol.js

- Drag the docking box directly in 3D to move its center or resize dimensions, with live two-way sync to coordinate inputs

- One-click automatic pocket prediction based on FPocket to suggest an optimal binding site and box size; you can still fine-tune everything afterward

- Built-in preprocessing toolbox for format conversion (cdxml / sdf / mol2 / smi / pdbqt), hydrogen addition, Gasteiger charges, salt removal, deduplication, conformer generation, and physicochemical properties (MW, logP, rotatable bonds, H-bond donors/acceptors)

- AutoDock Vina and AutoDock4 scheduling with configurable CPUs, timeout, and random seeds

- English/Chinese UI and reusable parameter templates

Tech stack: Vue 3 + 3Dmol.js + FastAPI + RDKit + OpenBabel + FPocket + AutoDock Vina/AutoDock4

Why I think it helps:

- No data upload, which matters a lot for academic and industry work

- Box setup is usually the most error-prone part of docking; visualizing it in 3D removes the guesswork

- Beginners get a sensible one-click pocket prediction as a starting point, while experts can still customize every parameter

Get it:

- GitHub: https://github.com/MCXDL/docklab

- Windows exe: https://github.com/MCXDL/docklab/releases/download/v0.8.0/CaddPlatform.exe

This is my own project, and I would genuinely appreciate feedback. What should I support next: covalent docking, larger virtual screening libraries, or GPU-accelerated engines? Issues and feature requests are welcome in the repo.

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