Schrödinger extension for KNIME Workbench version 18.104.22.168105180045 by Schrödinger
Calculates penalties for eccentric pose geometries. For each ligand pose in the input, a tightly constrained minimization and an unconstrained minimization is performed with MacroModel. The energy difference is used to determine the Glide gscore penalty.
The output will contain the original properties plus: 1) the potential energy of constrained geometry, calculated without constraints. 2) the potential energy of fully minimized geometry, starting from the constrained optimization's coordinates. 3) the difference between these two potentials; the ligand strain 4) the modified Glide docking score (strain_glide_gscore)Platform Limitations: The maximum number of subjobs that can be run on Windows is 1. This should be modified in the 'Job Control tab', by selecting the "Number of subjobs" checkbox and editing the value to '1'.
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