&ALIGN TITLE = 'My first 3D-QSAR model' COMPNDS = 'compounds/*.mol2' ACTIVITY = 'pIC50.csv' ALIGN_METHOD = 'RIGID' # Assume pre-aligned REFERENCE = 'ref_ligand.mol2' / &GRID STEP = 0.5 BORDER = 5.0 / &FIELD PROBE = 'CH3' # Steric PROBE = 'H' # Electrostatic CUTOFF = 30.0 kcal/mol / &PLS CV_METHOD = 'LOO' COMPONENTS = 6 / &OUTPUT CONTOUR = 'my_model.ply' /
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The PLS method builds a model, which is validated using metrics such as Q² (leave-one-out) and R². &ALIGN TITLE = 'My first 3D-QSAR model' COMPNDS