| 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
EndpointLogS
MethodRandomForest
Descriptor number40
mtry10
R20.980
Q20.860
R2T0.979
RMSEF0.095
RMSECV0.698
RMSET0.712
Descriptor namesMATSm2, TIAC, GMTIV, IC1, naro, MATSm1, nsulph, Tpc, slogPVSA7, bcutp1, AWeight, Tnc, MRVSA9, bcutp3, IC0, AW, Hy, bcutv10, MRVSA6, PC6, bcutm1, bcutm8, slogPVSA1, IDET, Chi10, TPSA, Weight, Rnc, naccr, bcutp5, Chiv4, bcutm2, Chiv1, bcutm3, Chiv9, ncarb, bcutm4, PEOEVSA5, LogP2, LogP
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