3d Vina -

Why? Because evolution had built proteins to be sticky in predictable ways. The energy landscape was not random. It had deep basins that Vina's crude Monte Carlo method could find. That night, Aris ran a blind docking experiment. He gave Vina a protein with no known ligands—an orphan receptor from a deep-sea bacterium. He set the search box to cover the entire surface.

Vina had found a cluster of poses in a cleft no one had noticed—a cryptic pocket that only appeared when a specific water molecule was displaced. The predicted ΔG was -9.3. 3d vina

Aris nodded. "We need a molecule small enough to crawl inside that pocket and stubborn enough to stay." It had deep basins that Vina's crude Monte

"We need to jam that lock," his postdoc said. He set the search box to cover the entire surface