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On KNIME server 

Atropisomerism 

Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference between the lowest and the […]

AutoQSAR 

AutoQSAR Report prediction from an AutoQSAR model. 22.0.0 TAGS: LiveDesign,Schrodinger,AutoQSAR

Binding pocket surface --- algorithm 1 

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 QM strain energy 

Binding pose strain Minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. Calculates […]

Binding pose QM strain energy - QM several confo 

Binding pose QM strain energy --- qrnn 

Binding pose QM strain energy with dihedral constraints 

Conda environment propagation 

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 

Conformational search and QM minimization Run a conformational search with macromodel followed by minimization with Jaguar. Input: Select the 3D […]