Belfield, S. J.; Cronin, M. T. D.; Enoch, S. J.; Firman, J. W. Guidance for Good Practice in the Application of Machine Learning in Development of Toxicological Quantitative Structure-Activity Relationships (QSARs). PLOS ONE, 2023, 18, e0282924.
Compound
| ID: | 1838 | |
|---|---|---|
| Name: | 2-(benzylsulfanyl)-3-nitropyridine | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 69212-31-3 | |
| InChi Code: | InChI=1/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2 |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i
| Value | Source or prediction |
|---|---|
| 1.72 |
experimental value |
| 1.69 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set) |
| 1.49 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation) |
| 1.71 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set) |
| 1.12 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation) |
| 1.53 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set) |
| 1.59 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation) |
| 1.66 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set) |
| 1.3 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation) |
| 1.61 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set) |
| 1.23 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation) |
| 1.75 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set) |
| 1.28 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation) |