Molecular docking
Predicting how a molecule sits in a protein pocket, how docking scores work, and where modern AI docking fits.
What is molecular docking?
Molecular docking predicts how a small molecule fits into a protein's binding site and estimates how well it binds, using a search algorithm and a scoring function.
What is a docking score?
A docking score is a scoring function's estimate of how favourably a ligand pose interacts with a protein; it is useful for ranking but is not a measured binding affinity.
What is DiffDock?
DiffDock is an open-source deep-learning docking method that uses a diffusion generative model to place a ligand on a protein without a predefined binding box.
What is a binding site?
A binding site is the region of a protein where a ligand binds; its shape and chemistry determine which molecules can bind and how druggable the target is.
Put it into practice
Screen, dock and order compounds in one place
Pyxis Discovery combines macrocycle and small-molecule libraries with similarity search, docking and structure prediction in the browser.