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: | 747 | |
|---|---|---|
| Name: | ethyl 2,3-dibromobutanoate | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 609-11-0 | |
| InChi Code: | InChI=1/C6H10Br2O2/c1-3-10-6(9)5(8)4(2)7/h4-5H,3H2,1-2H3/t4?,5? |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i
| Value | Source or prediction |
|---|---|
| 1.44 |
experimental value |
| 1.38 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set) |
| 1.33 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation) |
| 1.43 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set) |
| 1.21 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation) |
| 0.74 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set) |
| 1.0 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation) |
| 1.43 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set) |
| 1.27 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation) |
| 1.5 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set) |
| 1.12 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation) |
| 1.6 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set) |
| 1.44 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation) |