Chapter 9: Predictor service API

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

Resource URL:

http://qsardb.org/repository/service/predictor/{handle}/models/{model}?{structure}

Parameters

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

http://qsardb.org/repository/service/predictor/10967/104/models/rf?CC(=O)O

Notes

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

Handle Model IDs QDB archive
10967/206 M6, M7, M8, M9, M10, M11, M12, Fig5_2 Oja, M.; Sild, S.; Maran, U. Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System. J. Chem. Inf. Model. 2019.
10967/116 Tab1.Model1, Tab1.Model2, Tab1.Model3 Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.
10967/108 Eq2, Eq3, Eq4, Eq6, Eq8 Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221.
10967/106 Tab4a Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32
10967/104 rf Lang, Andrew SID; Bradley, Jean-Claude ONS Melting Point Model 010.
10967/103 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor L.
10967/102 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor V.
10967/101 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor B.
10967/100 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor A.
10967/99 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor S.
10967/98 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor E.
10967/97 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient v.
10967/96 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient b.
10967/95 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient a.
10967/94 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient s.
10967/93 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient e.
10967/6 rf Lang, Andrew SID; Bradley, Jean-Claude Abraham model solvent coefficient c.

Example PMML-s