Chapter 10: Predictor service API

The predictor service performs a single prediction with a (Q)SAR model deposited to QsarDB repository.

Resource URL:{handle}/models/{model}?{structure}


Name Parameter description
handle QsarDB repository handle for a deposited QDB archive
model model identifier in the QDB archive
structure chemical structure in SMILES or InChI representation

Example request


Currently this functionality is supported only for a limited set of models that use DRAGON, Chemistry Development Kit, PaDEL-Descriptor, or XlogP3 descriptors:

Handle Model IDs Endpoint
10967/231 Eq6 Impact sensitivity
10967/230 Eq4 Heat of decomposition
10967/236 Agonists_model, Antagonists_model, Binders_model, MultiClass_model Activity in androgen receptor
10967/209 Eq.11 Impact sensitivity
10967/206 M6, M7, M8, M9, M10, M11, M12, Fig5_2 Membrane permeability
10967/116 Tab1.Model1, Tab1.Model2, Tab1.Model3 Bioconcentration factor
10967/108 Eq2, Eq3, Eq4, Eq6, Eq8 14 and 7-day Guppy toxicity
10967/106 Tab4a 72-h Algal toxicity
10967/104 rf Melting point
10967/103 rf Abraham descriptor L
10967/102 rf Abraham descriptor V
10967/101 rf Abraham descriptor B
10967/100 rf Abraham descriptor A
10967/99 rf Abraham descriptor S
10967/98 rf Abraham descriptor E
10967/97 rf Abraham model solvent coefficient v
10967/96 rf Abraham model solvent coefficient b
10967/95 rf Abraham model solvent coefficient a
10967/94 rf Abraham model solvent coefficient s
10967/93 rf Abraham model solvent coefficient e
10967/6 rf Abraham model solvent coefficient c

Example PMML-s