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Structure prediction

°  Docking a ligand to a receptor This macro predicts the structure of a ligand-receptor complex. It can also continue a docking run that got interrupted. An analysis log file is written at the end. Written by: Elmar Krieger License: GNU GPL Last modified: 2012/01/19 Download: dock_run.mcr °  Building a homology model This macro builds a homology model using a FASTA sequence of the target, and optionally template structures and alignments Written by: Elmar Krieger License: GNU GPL Last modified: 2012/01/02 Download: hm_build.mcr °  Showing the docking results interactively This macro provides an interactive player to cycle through the docking poses and clusters Written by: Elmar Krieger License: GNU GPL Last modified: 2011/06/07 Download: dock_play.mcr °  Docking a ligand to a receptor ensemble with flexible side-chains This macro predicts the structure of a ligand-receptor complex. Receptor flexibility is considered by creating a receptor ensemble with alternative high-scoring solutions of the side-chain rotamer network. An analysis log file is written at the end. The macro can also continue a docking run that got interrupted, especially if the scene has not been moved or rotated manually during the docking. Written by: Elmar Krieger License: GNU GPL Last modified: 2011/05/22 Download: dock_runensemble.mcr °  Docking a ligand to a receptor locally This macro samples local ligand conformations in a user-supplied complex. An analysis log file is written at the end. Written by: Elmar Krieger License: GNU GPL Last modified: 2011/05/22 Download: dock_runlocal.mcr °  Building a homology model This macro builds a homology model using a FASTA sequence of the target, and optionally template structures and alignments. It takes some shortcuts (alignment quality, number of templates, refinement) to finish as quickly as possible Written by: Elmar Krieger License: GNU GPL Last modified: 2010/05/30 Download: hm_buildfast.mcr