- Type: TableTable of columnsTable of columns
Node / Sink
Upload as LiveDesign Model
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Extension
The Upload as LiveDesign Model node is part of this extension:
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Pharmarcophore screening
Screens the LiveReport ligands against a pharmacophore hypothesis. The pharmacophore hypo…schroedinger > LiveDesign_models > _Support_materials > Tutorials > LigPrep - Go to item
ADME - to be run in LiveDesign
Calculates ADME properties with QikProp. The workflow is uploaded as Computational model …schroedinger > LiveDesign_models > _Support_materials > Tutorials > Simple workflow - ready to be deployed to LiveDesign - Go to item
Pharmarcophore screening
Screens the LiveReport ligands against a pharmacophore hypothesis. The pharmacophore hypo…schroedinger > LiveDesign_models > _Support_materials > Tutorials > Pharmacophore screening - ready to be deployed to LiveDesign - Go to item
Workflow running on a KNIME server
Input column: Compound structures in the LiveReport Runs another workflow remotely on a K…schroedinger > LiveDesign_models > Run on a KNIME Server > My workflow running on a KNIME server - Go to item
Docking and ligand strain
Docks the compounds with Glide. The docking pose are minimized to a local minimum and a c…schroedinger > Internal development > 23-1 > Docking with core constraint - Go to item
MM partial charges
Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar …schroedinger > Internal development > 22-3 > atom_charge_labels > MM charges --- 0530 JK - Go to item
MM partial charges
Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar …schroedinger > Internal development > 22-3 > DeepAutoQSAR > MM charges --- 0530 JK - Go to item
ADME
Calculates ADME properties with QikProp. [32100] 21.2.0 See more details on https://kni.m…schroedinger > Internal development > 22-3 > atom_charge_labels > MM charges --- 0523 JK - Go to item
MM charges
Returns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Fo…schroedinger > Internal development > 22-3 > atom_charge_labels > MM charges --- 0525 JK - Go to item
NDDO partial charges
Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar …schroedinger > Internal development > 22-3 > atom_charge_labels > NDDO charges --- 0530 JK
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