Skip to main content

Table 1 Descriptions of datasets used in the work

From: Transformer-CNN: Swiss knife for QSAR modeling and interpretation

Code Description Size Code Description Size
Regression tasks Classification tasks
MP Melting point [45] 19,104 HIV Inhibition of HIV replication [46] 41,127
BP Boiling point [47] 11,893 AMES Mutagenicity [48] 6542
BCF Bioconcentration factor [47] 378 BACE Human β-secretase 1 (BACE-1) inhibitors [46] 1513
FreeSolv Free solvation energy [46] 642 Clintox Clinical trial toxicity [46] 1478
LogS Solubility [49] 1311 Tox21 In-vitro toxicity [46] 7831
Lipo Lipophilicity [50] 4200 BBBP Blood–brain barrier [46] 2,039
BACE IC50 of human β-secretase 1 (BACE-1) inhibitors [46] 1513 JAK3 Janus kinase 3 inhibitor [51] 886
DHFR Dihydrofolate reductase inhibition [52] 739 BioDeg Biodegradability [53] 1737
LEL Lowest effect level [54] 483 RP AR Endocrine disruptors [55] 930