Automated Docking for Drug Discovery and Design
Computational docking and virtual screening are currently a central resource in the discovery and development of new drugs to fight the most challenging threats to our health. There are numerous examples of success, targeting receptors, enzymes, channels, nucleic acids, and many other targets. In 1990, AutoDock was the first method for computational docking that allowed flexibility in the ligand and used a detailed physics-based force field. Our continuing development to address the needs of the community, free accessibility of source code, documentation, and tutorials have placed AutoDock as the most cited docking method currently available.
This work is supported by an R01 grant from the National Institutes of Health (Stefano Forli, PI) for the continued development and maintenance of the AutoDock suite. For more information, visit the AutoDock page at the CCSB site.