22 results
- Go to itemThe Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and…0
- Go to itemGenerate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation.…0
- Go to itemDocks the compounds with Glide, minimizes the binding pose conformation to a local minimum and runs a conformational search to fi…0
- Go to itemConformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…0
- Go to itemIllustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also dem…0
- Go to itemUse the parameter flow variables to control command-line options not exposed in the configuration panel. This is illustrated for …0
- Go to itemBioisostere and R-group enumeration using custom or predefined isosteres and libraries. Reaction-Based Enumeration to rapidly gen…0
- Go to itemIt minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. The en…0
- Go to itemThe Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends…0
- Go to itemConformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…0
- Go to itemIt minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. The en…0
- Go to itemRun a conformational search with various methods and compare the lowest energy conformers. Parse the log file to extract relevant…0
- Go to itemConformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…0
- Go to itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4 See more details on https…0
- Go to itemIt runs a MacroModel or ConfGen conformational search on structures prepared with LigPrep. Optionally align them on a reference t…0
- Go to itemThe Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and…0
- Go to itemDocks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …0
- Go to itemThe Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure re…0
- Go to itemUse the parameter flow variables to control command-line options not exposed in the configuration panel. This is illustrated for …0
- Go to itemPerformes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4 See more details on https…0