ReverseDock

ReverseDock performs blind docking of a single ligand against multiple protein targets using AutoDock Vina to predict binding affinities and potential interaction sites for inverse docking studies.

Key Features:

• Blind Docking Capability: Performs blind docking to predict potential ligand–protein binding interactions without prior specification of binding sites.
• Inverse Docking Screening: Screens a single ligand across multiple protein targets to identify potential primary targets and off-targets.
• Customizable Protein Selection: Accepts up to 100 user-selected protein structures, enabling exploration beyond predefined human protein sets.
• Integration with AutoDock Vina: Uses AutoDock Vina as the molecular docking engine to perform docking calculations and score predicted poses.

Scientific Applications:

• Drug discovery and pharmacology: Supports target identification, target prioritization, and potential drug repurposing efforts by screening ligands against diverse protein sets.
• Off-target identification and mechanism elucidation: Identifies potential off-target effects of compounds from high-throughput screening and narrows candidates for experimental follow-up to elucidate molecular mechanisms of action.

Methodology:

Docking simulations are performed with AutoDock Vina by inputting a single ligand structure and docking it against selected protein targets to predict binding affinities and potential interaction sites.