[patched] — Autodock Vina

AutoDock Vina is a popular open-source software tool used for molecular docking and virtual screening in computer-aided drug design (CADD). Developed by the Molecular Modeling and Design group at the Scripps Research Institute, AutoDock Vina was first released in 2009 and has since become a widely used tool in the field of structure-based drug design.

The release in 2010 was not a press conference with flashing cameras. It was a quiet upload to a server, a few lines of code, and a command-line interface with no graphical buttons. Yet within weeks, the computational biology world trembled. Graduate students who had been waiting days for docking results suddenly got them during a coffee break. A lab in Germany used Vina to screen ten million compounds against a malaria target in a single weekend—a task that previously would have taken a year. Pharmaceutical companies, initially skeptical of its stripped-down approach, began quietly integrating it into their pipelines when they realized it was finding the same hits as their expensive commercial software, only faster. autodock vina