Icon02_​Run Maestro, Run Maestro command 

[Version: 3.0.0 Requires: only the free node plugin and a Maestro installation for some workflows]

IconCovalent docking 

Dock and covalently binds ligands to the specified reactive residue in the protein target using Michael addition reaction type. [Requires: ProteinPrep, […]

IconMD simulation 1-3 

Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom […]

IconBioisosteres 

Bioisosteres - in LiveDesign Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The […]

IconProtonation forms 

Protonation forms in LiveDesign Generate protonation forms with Epik and populates the LiveReport with the structure of the most probable form in a new […]

IconFEP analysis 1 

An overview (predictions along with the ligand 2D structures) of a set of single edge FEP calculations is given as well as analysis details (including […]

IconMCSS 1-2 

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this […]

IconGroup looper 

Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each […]