It’s been a year or two since I investigated AutoDock, a software suite for docking small molecules to receptors. I was pleased to discover today that the latest version, 4.0.1, is freely available for academic use under a GPL license. Oddly, version 3 still requires the incredibly old-fashioned “fax a signed agreement” procedure, for some reason.
Looks like it’s going to be a learning curve. I’ve made it through the configure, make, make install cycle giving me the autodock and autogrid binaries, but that’s about it for now. There’s an installation of MGLTools to figure out, then some combing through the website in search of documentation.