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Upload as Computational model

This directory contains 7 workflows.

IconADME 

ADME in LiveDesign ADME properties are calculated with QikProp. The workflow is exported as Computational model in LiveDesign. TAGS: […]

IconBioisosteres 

Bioisosteres - in LiveDesign Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The […]

IconEnsemble docking 

Ensemble docking in LiveDesign Ensemble docking in 2 binding site conformations and the best scoring conformation is reported along with the […]

IconInstallation test 

Installation check in LiveDesign Basic test and installation checking The workflow is exported as Computational model in LiveDesign. TAGS: LiveDesign

IconLigand alignment 

Ligand alignment in LiveDesign Ligand alignment on a template structure using Shape screening. The workflow is exported as Computational model in […]

IconProtonation forms 

Protonation forms in LiveDesign Generate protonation forms with Epik and populates the LiveReport with the structure of the most probable form in a new […]

IconRandom forest 

Random forest in LiveDesign Property prediction with a Random forest QSAR model. The workflow is exported as Computational model in […]