This directory contains 29 workflows.
Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference between the lowest and the […]
AutoQSAR Report prediction from an AutoQSAR model. 22.0.0 TAGS: LiveDesign,Schrodinger,AutoQSAR
Binding pocket surface Add the binding pocket surface Last change(s): 21.1.2 Surface coloring controlled from the Admin page Input: Pose […]
Binding pose strain Minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. Calculates […]
Reports the predictions of a pregenerated random forest QSAR model run on physicochemical properties generated with QikProp from the LiveReport compound […]
Conformational search and QM minimization Run a conformational search with macromodel followed by minimization with Jaguar. Input: Select the 3D […]
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