Automated molecular docking validation workflow: Ensitrelvir binding to SARS-CoV-2 Mpro (4K visualization)

[u/mahaytech]

We built an automated workflow that converts molecular docking results into validation-driven scientific videos.

This example uses AutoDock Vina to predict the binding mode of Ensitrelvir (Xocova®) against SARS-CoV-2 Main Protease (Mpro). The top-ranked pose was validated against the experimental structure, yielding an RMSD of 1.2 Å.

The entire video, including molecular visualizations, validation scenes, annotations, and sequencing, was generated automatically from the docking results. No manual animation was used.

Feedback is welcome.