OPERA Models: Melting Point

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palytoxin
77734-91-9 | DTXSID90423027

Model Results

Predicted value: 203 °C

Global applicability domain:  Outside

Local applicability domain index: 0.00

Confidence level: 0.72

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.72 51.8 0.74 50.3 0.73 52.7

Nearest Neighbors from the Training Set

Guanidine monohydrochloride

Measured: 182

Predicted: 182

Dexamethasone

Measured: 248

Predicted: 237

Betamethasone

Measured: 248

Predicted: 237

Cortisone acetate

Measured: 222

Predicted: 227

Phenobarbital

Measured: 174

Predicted: 180

Oxyphenonium bromide

Measured: 192

Predicted: 187