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: | 703 | |
|---|---|---|
| Name: | 1,4-dimethyl (2Z)-but-2-enedioate | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 624-48-6 | |
| InChi Code: | InChI=1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3- |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i
| Value | Source or prediction |
|---|---|
| 0.33 |
experimental value |
| 0.27 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set) |
| 0.18 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation) |
| 0.34 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set) |
| 0.8 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation) |
| 0.58 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set) |
| 0.98 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation) |
| 0.32 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set) |
| 0.8 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation) |
| 0.38 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set) |
| 0.76 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation) |
| 0.45 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set) |
| 0.41 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation) |