AutoDock is a suite of computational tools for predicting conformations and free energies of binding of small molecules to biomolecular targets. The suite includes several methods for docking, a GUI for preparation and analysis, and specialized methods for applications such as covalent docking, active site prediction, and virtual screening.
David Goodsell's rendering of an E. coli cell in cross section
David S. Goodsell is an Associate Professor of Molecular Biology at the Scripps Research Institute. His research uses computer graphics and simulation to explore structure/function relationships in key biological systems. Current projects include design of compounds to fight drug resistance in HIV and development of methods for computational docking of molecules to proteins and DNA. Science education and outreach is also a strong focus of his laboratory. He is author of the Molecule of the Month, a feature at the RCSB Protein Data Bank that presents the structure and function of a new molecule each month, and several illustrated books on biological molecules, their diverse roles within living cells, and the growing connections between biology and nanotechnology.
More information may be found at at: http://mgl.scripps.edu/people/goodsell