AutoQSAR Build Model

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

Input ports

1. Type: Table
   Ligands in Maestro or Sdf format
   Ligands in Maestro or Sdf format

Output ports

1. Type: Table
   QSAR model in qzip format
   QSAR model in qzip format