Table 1 Compound information in each data set
From: DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles
Type | Name | Composition |
|---|---|---|
Training set | FDA_ZINC | 2679 FDA + 2679 ZINC molecules |
Test set | Worlddrug_ZINC | 2468 Worlddrug + 7321 ZINC molecules |
External validation sets | Worddrug_ChEMBL | 2468 Worlddrug + 10,000 ChEMBL molecules |
Worddrug_GDB17 | 2468 Worlddrug + 10,000 GDB17 molecules | |
Others | Investigation | 1751 Investigation group molecules |
WITHDRAWN | 266 Withdrawn drugs | |
TCMSP | 6574 molecules from TCMSP database |