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: | 335 | |
|---|---|---|
| Name: | 1,3-dimethyl propanedioate | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 108-59-8 | |
| InChi Code: | InChI=1/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i
| Value | Source or prediction |
|---|---|
| -1.29 |
experimental value |
| -0.97 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set) |
| -0.57 |
RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation) |
| -1.28 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set) |
| -0.45 |
SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation) |
| -0.25 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set) |
| -0.27 |
KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation) |
| -1.25 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set) |
| -0.77 |
XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation) |
| -1.17 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set) |
| -0.57 |
SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation) |
| -1.17 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set) |
| -0.67 |
DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation) |