InstaDock‑v2 is a user‑friendly, open‑source software package designed to integrate all stages of the molecular docking workflow into one cohesive platform. It was created to help researchers of varying backgrounds—from computational chemists to experimental biologists—conduct reliable protein–ligand docking studies without the overhead of learning multiple disparate tools or scripting complex pipelines.

Key features and benefits include:

• End‑to‑End Automation
  InstaDock‑v2 guides users step by step through ligand preparation, receptor setup, docking execution, and result parsing. This linear workflow reduces manual errors and ensures reproducibility.

• Flexible Scoring Functions
  Multiple scoring algorithms are built in, allowing users to compare binding affinity predictions side by side. This flexibility helps prioritize candidate compounds based on diverse energetic criteria.

• Local ADMET Filtering
  An integrated ADMET module evaluates absorption, distribution, metabolism, excretion, and toxicity properties within seconds. Early pharmacokinetic assessment filters out compounds unlikely to succeed in later stages of drug development.

• 2D and 3D Interaction Visualization
  A two‑dimensional viewer maps hydrogen bonds, hydrophobic pockets, and pi–pi interactions, while a three‑dimensional viewer displays the full protein–ligand complex. Both visualizers run locally and are accessible through a simple graphical interface.

• Single‑ and Multi‑Target Docking
  Whether focusing on one protein or screening against multiple targets, InstaDock‑v2 handles batch jobs effortlessly. Results are organized in a clear directory structure for easy downstream analysis.

With its transparent design and comprehensive documentation, InstaDock‑v2 accelerates early‑stage drug discovery projects. The source code is freely available for download, and contributions from the scientific community are encouraged to further enhance its capabilities.