| Click to select & calculate
| By Inputting SMILES

Example: Omeprazole
| By Uploading Files (*.sdf)  Format converter

Example: 20 compounds
| By Drawing Molecule from Editor Below



| Select the Data Source

Tips:
  • Before calculation, users should prepare a valid SMILES or *.sdf file in case of errors. Users can use ChemSAR to do this.
  • Some invalid descriptor values (e.g., NaN, infinity or a value too large) will lead to errors.
NOTE: Here display the details information of selected model.
Model Performance
Item:
Method:
Train_size:
Test_size:
Accuracy:
AUC:
Specificity:
Sensitivity:
Accuracy (test set):
AUC (test set):
Specificity (test set):
Sensitivity (test set):
Fingerprinter:
Model Performance
Item:
Method:
Train_size:
Test_size:
Variable_number:
mtry:
R2:
Q2_CV:
Q2_P:
RMSEF:
RMSE_CV:
RMSE_P:
Variable_names:
Endpoint:LogP
Explain:
  • Wildman-Crippen LogP value.
  • S. A. Wildman and G. M. Crippen, J CHEM INF COMP SCI, 1999, 39(5): 868-873

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