NodeAutoQSAR Build Model

Source

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data and fingerprints are automatically generated. Multiple QSAR models are generated with different methods, the models are ranked, and the best models are returned.

Backend implementation

$SCHRODINGER/utilities/autoqsar
autoqsar_gui.py is used to configure this node

Input Ports

  1. Port Type: Data
    Ligands in Maestro or Sdf format

Output Ports

  1. Port Type: Data
    QSAR model in qzip format