Best practices for chemical data curation and QSAR model ...

But … the unbearable lightness of model building
for training sets…
3
2.5
Predicted LogED50
2
1.5
1
Training
Linear (Training)
0.5
0
0 1 2 3 4
Actual LogED50 (ED50 = mM/kg)
…leads to unacceptable prediction accuracy.
EXTERNAL TEST SET PREDICTIONS
Observed
9
7
5
y = 0.5958x + 2.3074
R 2 = 0.2135
Observed
9
7
5
y = 0.4694x + 2.9313
R 2 = 0.1181
3
3 5 7 9
3
3 5 7 9
Predicted
Predicted