Shape screening 1
Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the […]
03_Run PyMOL
Display structure in PyMOL. Run PyMOL commands and save the modified structures. Raytrace views and save the images. [Requires: only the free plugin: […]
Virtual screening 1
Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, […]
Chemistry external tool 1
The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. […]
Binding site shape clustering
Analyze a set of PDB structures (or a molecular dynamics trajectory) with SiteMap to characterize frames for possible binding sites. Performed volume […]
Binding site shape clustering
Analyze a set of PDB structures (or a molecular dynamics trajectory) with SiteMap to characterize frames for possible binding sites. Performed volume […]
Bioisostere replacement
Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new LiveReport for each input […]
Random forest
Random forest in LiveDesign Property prediction with a Random forest QSAR model. The workflow is exported as Computational model in […]
ESP 1
Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]