https://github.com/sidsin0809/vina-batch-docking-windows
High-throughput molecular-docking toolkit for Windows
https://github.com/sidsin0809/vina-batch-docking-windows
autodock-vina batch-processing cheminformatics computational-chemistry drug-discovery high-throughput molecular-docking perl-script structure-based-design virtual-screening windows
Last synced: about 1 month ago
JSON representation
High-throughput molecular-docking toolkit for Windows
- Host: GitHub
- URL: https://github.com/sidsin0809/vina-batch-docking-windows
- Owner: SidSin0809
- License: apache-2.0
- Created: 2025-07-02T18:27:53.000Z (3 months ago)
- Default Branch: main
- Last Pushed: 2025-09-03T04:07:20.000Z (about 1 month ago)
- Last Synced: 2025-09-03T06:10:34.218Z (about 1 month ago)
- Topics: autodock-vina, batch-processing, cheminformatics, computational-chemistry, drug-discovery, high-throughput, molecular-docking, perl-script, structure-based-design, virtual-screening, windows
- Language: Perl
- Homepage:
- Size: 859 KB
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# vina-batch-docking-windows
High-throughput molecular-docking toolkit for Windows
This repository bundles pre-compiled AutoDock Vina binaries (`vina.exe`, `vina_split.exe`) together with a helper script (`Vina_windows.pl`) and a ligand list (`lig.txt`) so you can screen thousands of PDBQT ligands against a single receptor in one command. The goal is to spare Windows users the usual *nix gymnastics and get productive right away.
---
## Quick start
# 1 — clone
git clone https://github.com/SidSin0809/vina-batch-docking-windows.git
cd vina-batch-docking-windows
# 2 — prepare receptor & grid box
# 3 — run batch docking
perl scripts/Vina_windows.pl ^
--receptor example/receptor.pdbqt ^
--ligand_list data/lig.txt ^
--config example/conf.txt ^
--exhaustiveness 16 ^
--cpu 8
## Requirements
| Component | Minimum version | Why needed | Install hint |
| -------------------------------------------------- | --------------- | --------------------------- | ----------------------------------------------------------------------------------------------------------------------------- |
| **Windows 10/11 (x64)** | — | Target OS | — |
| **Microsoft Visual C++ Redistributable 2015-2022** | latest | runtime libs for `vina.exe` | winget install Microsoft.VCRedist.2015+.x64 |
| **Strawberry Perl** | 5.32+ | runs `Vina_windows.pl` | [https://strawberryperl.com/](https://strawberryperl.com/) download installer |
| **AutoDock Vina binaries** | 1.2.x | docking engine (included) | compiled from [https://github.com/ccsb-scripps/AutoDock-Vina](https://github.com/ccsb-scripps/AutoDock-Vina) |
| *(Optional)* **Python 3.9+** | — | score parsing, plots | `pip install pandas matplotlib seaborn numpy` |
| *(Optional)* **Meeko** | 0.4+ | advanced ligand prep | `pip install meeko` |
## Outputs
ligand_out.pdbqt – docked poses
ligand.log – affinity in kcal·mol⁻¹
[](https://doi.org/10.5281/zenodo.17038500)