Molecular Docking

Predicts how a small-molecule ligand is likely to bind a target's structure by sampling possible binding poses and scoring how well each one fits.

References

• Morris, G.M., Goodsell, D.S., Halliday, R.S., et al. "Automated Docking Using a Lamarckian Genetic Algorithm and an Empirical Binding Free Energy Function." Journal of Computational Chemistry 19, no. 14 (1998): 1639–1662.