Alternatively, a rigid core is docked and the flexible parts reattached incrementally using the Anchor-First Search . Conformations are locally optimized. Chemical Screen - Molecules may be rapidly filtered with a Similarity Screen based on an active molecule or with a Pharmacophore Screen . Dock Functionality - Docking functions have been separated into independent components. Each may be combined in a flexible fashion to perform many different computational tasks.
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Setting up Environment Running Dock on SciComp via UNIX Desktop Before accessing Dock on SciComp, the following steps should be performed. If you are not sure, use step 3 to confirm after login. Open a terminal window, and type the following command at the prompt. Otherwise, type the following command instead. At the chastity prompt, type the following command.