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: | 774 | |
|---|---|---|
| Name: | 2-isothiocyanato-3-methylbutane | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 201224-92-2 | |
| InChi Code: | InChI=1/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6? |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i
| Value | Source or prediction |
|---|---|
| 0.92 |
experimental value |
| 0.98 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set) |
| 1.17 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation) |
| 0.93 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set) |
| 1.02 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation) |
| 0.8 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set) |
| 1.04 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation) |
| 0.91 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set) |
| 1.22 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation) |
| 1.08 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set) |
| 1.2 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation) |
| 1.0 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set) |
| 1.05 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation) |