Icon02_​Run Maestro, Run Maestro command 

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

IconQM Conformational search 1-2 

Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer […]

IconVirtual screening 1-3 

Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, […]

IconLibrary design workshop 

Bioisostere and R-group enumeration using custom or predefined isosteres and libraries. Reaction-Based Enumeration to rapidly generate idea molecules with […]

IconBioluminate 1 

The antibody structure can be split into Fc, Fab and Fv domains. The node scans proteins for residues that are candidates for mutation and evaluate the […]