Chapter 10: 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 DRAGON, Chemistry Development Kit, PaDEL-Descriptor, or XlogP3 descriptors:
Regression models
| Handle | Model IDs | Endpoint | Example request URL |
|---|---|---|---|
| 10967/257 | M1 | Intrinsic aqueous solubility | |
| 10967/257 | M2 | Intrinsic aqueous solubility | |
| 10967/257 | M3 | Intrinsic aqueous solubility | |
| 10967/257 | M_cons | Intrinsic aqueous solubility | |
| 10967/256 | SVRh | Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids | |
| 10967/256 | MLRh-Eq23 | Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids | |
| 10967/256 | MLRc-Eq24 | Gas-ionic liquid partition coefficient of cyclohexane in [Tf2N]- ionic liquids | |
| 10967/256 | SVRc | Gas-ionic liquid partition coefficient of cyclohexane in [Tf2N]- ionic liquids | |
| 10967/256 | MLRb-Eq25 | Gas-ionic liquid partition coefficient of benzene in [Tf2N]- ionic liquids | |
| 10967/256 | SVRb | Gas-ionic liquid partition coefficient of benzene in [Tf2N]- ionic liquids | |
| 10967/241 | MLR1-Eq13 | Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP | |
| 10967/241 | RF1 | Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP | |
| 10967/241 | MLR2-Eq14 | Gas-ionic liquid partition coefficient of organic solvents in MeoeMPyrrFAP | |
| 10967/241 | RF2 | Gas-ionic liquid partition coefficient of organic solvents in MeoeMPyrrFAP | |
| 10967/231 | Eq6 | Impact sensitivity | |
| 10967/230 | Eq4 | Heat of decomposition | |
| 10967/209 | Eq.11 | Impact sensitivity | |
| 10967/108 | Eq2 | 14 and 7-day Guppy toxicity | |
| 10967/108 | Eq3 | 14 and 7-day Guppy toxicity | |
| 10967/108 | Eq4 | 14 and 7-day Guppy toxicity | |
| 10967/108 | Eq6 | 14 and 7-day Guppy toxicity | |
| 10967/108 | 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 |
Classification models
| Handle | Model IDs | Endpoint | Example request URL |
|---|---|---|---|
| 10967/259 | Tab3.agonists | Activity in ER agonist pathway | |
| 10967/259 | Tab3.antagonists | Activity in ER antagonist pathway | |
| 10967/259 | Tab3.binders | Binding activity in estrogen receptor | |
| 10967/258 | rf | Acute toxicity to earthworm | |
| 10967/236 | Agonists_model | Agonistic activity in androgen receptor | |
| 10967/236 | Antagonists_model | Antagonistic activity in androgen receptor | |
| 10967/236 | Binders_model | Binding in androgen receptor | |
| 10967/236 | MultiClass_model | Activity in androgen receptor | |
| 10967/206 | M6 | Intrinsic membrane permeability | |
| 10967/206 | M7 | Membrane permeability at pH 3 | |
| 10967/206 | M8 | Membrane permeability at pH 5 | |
| 10967/206 | M9 | Membrane permeability at pH 7.4 | |
| 10967/206 | M10 | Membrane permeability at pH 9 | |
| 10967/206 | M11 | Highest membrane permeability for pH range 3 to 9 | |
| 10967/206 | M12 | Intrinsic membrane permeability | |
| 10967/206 | Fig5_2 | Biopharmaceutical classification system permeability | |
| 10967/116 | Tab1.Model1 | Bioconcentration factor | |
| 10967/116 | Tab1.Model2 | Bioconcentration factor | |
| 10967/116 | Tab1.Model3 | Bioconcentration factor |