Table 3. Input Data Used for the Experimentsa.
| data set | targets used |
|---|---|
| ULS-UDS | 5HT1F_Agonist, MTR1B_Agonist, OPRM_Agonist, PE2R3_Antagonist |
| GLL&GDD | 5HT1A_Agonist, 5HT1A_Antagonist, 5HT1D_Agonist, 5HT1D_Antagonist, 5HT1F_Agonist, 5HT2A_Antagonist, 5HT2B_Antagonist, 5HT2C_Agonist, 5HT2C_Antagonist, 5HT4R_Agonist, 5HT4R_Antagonist, AA1R_Agonist, AA1R_Antagonist, AA2AR_Antagonist, AA2BR_Antagonist, ACM1_Agonist, ACM2_Antagonist, ACM3_Antagonist, ADA1A_Antagonist, ADA1B_Antagonist, ADA1D_Antagonist, ADA2A_Agonist, ADA2A_Antagonist, ADA2B_Agonist, ADA2B_Antagonist, ADA2C_Agonist, ADA2C_Antagonist, ADRB1_Agonist, ADRB1_Antagonist, ADRB2_Agonist, ADRB2_Antagonist, ADRB3_Agonist, ADRB3_Antagonist, AG2R_Antagonist, BKRB1_Antagonist, BKRB2_Antagonist, CCKAR_Antagonist, CLTR1_Antagonist, DRD1_Antagonist, DRD2_Agonist, DRD2_Antagonist, DRD3_Antagonist, DRD4_Antagonist, EDNRA_Antagonist, EDNRB_Antagonist, GASR_Antagonist, HRH2_Antagonist, HRH3_Antagonist, LSHR_Antagonist, LT4R1_Antagonist, LT4R2_Antagonist, MTR1A_Agonist, MTR1B_Agonist, MTR1L_Agonist, NK1R_Antagonist, NK2R_Antagonist, NK3R_Antagonist, OPRD_Agonist, OPRK_Agonist, OPRM_Agonist, OXYR_Antagonist, PE2R1_Antagonist, PE2R2_Antagonist, PE2R3_Antagonist, PE2R4_Antagonist, TA2R_Antagonist, V1AR_Antagonist, V1BR_Antagonist, V2R_Antagonist |
| CAPST | CDK2, CHK1, PTP1B, UROKINASE |
| DUD-E | COX2, DHFR, EGFR, FGFR1, FXA, P38, PDGFRB, SRC, AA2AR |
| NRLiSt_BDB | AR_Agonist, AR_Antagonist, ER_Alpha_Agonist, ER_Alpha_Antagonist, ER_Beta_Agonist, FXR_Alpha_Agonist, GR_Agonist, GR_Antagonist, LXR_Alpha_Agonist, LXR_Beta_Agonist, MR_Antagonist, PPAR_Alpha_Agonist, PPAR_Beta_Agonist, PPAR_Gamma_Agonist, PR_Agonist, PR_Antagonist, PXR_Agonist, RAR_Alpha_Agonist, RAR_Beta_Agonist, RAR_Gamma_Agonist, RXR_Alpha_Agonist, RXR_Alpha_Antagonist, RXR_Gamma_Agonist, VDR_Agonist |
| MUV | 466, 548, 600, 644, 652, 689, 692, 712, 713, 733, 737, 810, 832, 846, 852, 858, 859 |
a
The column entitled “dataset” contains the name of each dataset, and the column entitled “targets used” contains the name of the targets used during the experiments for each dataset. Note that in result plots shown below, per-target points are arranged in the same order as they are in this table.