Multi-engine Docking Support
Choose the right docking engine for your research — or compare results across multiple engines in one project. LADOCK natively supports four major docking backends:
- AutoDock Vina 1.2.7 (CPU, bundled)
- AutoDock 4 with Lamarckian GA (bundled)
- VinaGPU — GPU-accelerated Vina variant
- AutoDock-GPU — massive GPU throughput
Parallel Batch Docking
Run entire ligand libraries against a single receptor simultaneously. The built-in job scheduler distributes work across available CPU cores or GPU units, cutting screening time from days to hours.
- Queue unlimited ligands in a single batch run
- Live progress tracking per ligand and per job
- Automatic error recovery — failed jobs are flagged, not ignored
- Configurable parallelism (thread count / GPU index)
✓ ligand_002.pdbqt −8.7 kcal/mol
⟳ ligand_003.pdbqt running…
○ ligand_004.pdbqt queued
Ligand Library Manager
Manage large compound collections without leaving the application. Import from common cheminformatics formats and visualize every structure before running a single docking job.
- Import from CSV, SDF, and PDBQT formats
- SMILES rendering via RDKit (optional)
- Filter, sort, and search your library by property
- Automatic format conversion to PDBQT for docking
Interactive 3D Molecular Viewer
Inspect docking poses directly inside LADOCK using the embedded 3Dmol.js viewer. No external visualization software required.
- Receptor surface and cartoon representations
- Ligand pose overlay for multiple conformers
- Non-covalent interaction display (H-bond, π-stacking, hydrophobic)
- Rotate, zoom, and export as PNG from within the app
Non-covalent Interaction Analysis
Automatically compute and display the interaction fingerprint between each ligand pose and the receptor binding site.
- Hydrogen bonds (donor–acceptor detection)
- π–π stacking and π–cation interactions
- Hydrophobic contacts
- Salt bridges and halogen bonds
Result Explorer
Navigate batch docking results in a sortable, filterable data table. Identify your top hits instantly and dive into structural details with one click.
- Sort by binding energy, ligand name, or run time
- Click any row to load the pose in the 3D viewer
- Export selected results to CSV or Excel
- Flag hits and annotate with custom notes
Windows & Linux Support
LADOCK Desktop runs natively on both Windows and Linux, with full support for all docking engines, 2D/3D molecular visualization, and the job scheduler on each platform.
🪟 Windows
- One-click launcher via
ladock.batorinstall.bat - Auto-detects Miniconda, Anaconda, and virtual environments
- Embedded 3D viewer (Qt WebEngine + 3Dmol.js) runs fully in-app
- WSL backend: run GPU-accelerated Linux binaries without dual-boot
🐧 Linux (native)
- Shell launcher via
bash ladock.shorbash install.sh - Auto-discovers Python in conda, venv, pyenv, and system paths
- Full 3D viewer in-app; falls back to system browser if Qt WebEngine is not installed
- Desktop shortcut created automatically by the installer
🔗 Windows + WSL (Linux binaries on Windows)
- Transparent WSL backend — no manual path juggling
- Auto-detects installed WSL distributions
- Supports VinaGPU and AutoDock-GPU inside WSL
- Dedicated
ladock-wsl.batlauncher