demo_
Binding of a small molecule to a therapeutic target is a complex process. The electron clouds of the two molecules adapt to one another. Atoms shift. Bonds rotate.
Our model simulates this from first principles. It generates the full dynamics of a binding process in seconds, on a complex it has never seen before. Unbiased, grounded in quantum-physical interaction, with high accuracy.
Enterovirus A71 2A protease, a viral drug target from OpenBind’s most recent release, is not in our training data. The ligand starts unbound, with no pocket specified. The model finds its way into the buried site and lands on the experimental crystal pose (orange).
BCR-ABL kinase binds myristate in a deep, buried hydrophobic pocket. The predicted dynamics (green) thread the lipid tail in and land on the experimental crystal pose (orange). The pocket opens clearly, an induced-fit motion captured in the simulated dynamics.