This simulation shows a small ligand molecule performing a randomized docking search around a protein's pocket, testing trial poses and gradually converging on the position and orientation with the best synthetic affinity score.
Choose a ligand type from the dropdown, adjust search speed with the slider, and use play/pause and rebuild to restart the search and watch a fresh set of trial poses converge on the pocket.
Ligand type, search speed, play/pause, rebuild search
Real virtual screening campaigns can dock millions of candidate molecules against a single protein target in days, yet only a tiny fraction of computational hits ultimately survive experimental testing in the lab.
This simulation shows a small ligand molecule performing a randomized docking search around a protein's pocket, testing trial poses and gradually converging on the position and orientation with the best synthetic affinity score.
This simulation shows a small ligand molecule performing a randomized docking search around a protein's pocket, testing trial poses and gradually converging on the position and orientation with the best synthetic affinity score.
Choose a ligand type from the dropdown, adjust search speed with the slider, and use play/pause and rebuild to restart the search and watch a fresh set of trial poses converge on the pocket.
Real virtual screening campaigns can dock millions of candidate molecules against a single protein target in days, yet only a tiny fraction of computational hits ultimately survive experimental testing in the lab.