It minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum.
The energy difference between the local and the global minima is calculated. The global and local minimum conformations are aligned on the initial binding pose.
[32148] 22.2.0
https://kni.me/w/l1C33ns7BggmDXC5
Workflow
Binding pose strain
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Schrödinger Extensions for KNIME
Schrödinger
Versions 22.2.110, 22.2.98, 22.4.75, 22.4.82, 23.1.33
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