Description
One-Click Docking — AutoDock Vina Online provides a seamless platform for molecular docking, eliminating the need for local installation or Linux setup. Users can input a PDB ID and SMILES to receive comprehensive outputs including affinity tables, 2D/3D interaction figures, and a thesis-ready PDF. The platform is particularly beneficial for students and researchers who require a robust docking solution without the hassle of software installation.
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The docking process involves several steps: receptor preparation using Biopython, ligand preparation with dimorphite-DL and RDKit, and docking using AutoDock Vina. The platform supports rigid-receptor docking, ensuring protein side chains remain fixed while allowing ligand flexibility. Users can choose from various box sources for defining the search box, and the platform provides a 3D preview before credits are spent.
One-Click Docking offers a free plan with limited credits and several paid subscription plans, including Student, Research, and Lab plans, each offering different credit allowances and features. The platform also provides one-time credit packs for users who need additional resources without committing to a subscription.
The results are delivered in a comprehensive ZIP file containing all necessary data for offline work, including top poses, protein-ligand complexes, and interaction diagrams. The platform also offers optional AI manuscript drafts to assist in generating discussion and figure legends, although these are not substitutes for expert editing.
Overall, One-Click Docking — AutoDock Vina Online is a powerful tool for molecular docking, providing users with a comprehensive, easy-to-use platform that supports a wide range of docking needs.
- CategoryScientific Discovery & Lab Tools
- Pricing ModelFreemium
- DeploymentCloud
- PlatformsWeb
One-Click Docking's Core Features
AutoDock Vina Engine
Batch Docking
PDB Preparation
PDF Reporting
PoseBusters QC
ADMET Analysis
Interaction Diagrams
Virtual Screening
Free Tier Available
Subscription Plans
How to use One-Click Docking?
Enter PDB ID: Input a 4-character PDB ID or upload a .pdb receptor.
Submit Ligands: Provide SMILES or SDF ligands for docking.
Run Review Setup: Validate setup without spending credits.
Run Docking: Execute the docking process and receive results.
One-Click Docking's Use Cases
- Academic Research
- Drug Discovery
- Molecular Interaction Analysis
- Thesis Preparation
- Virtual Screening
