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float64 0 1 ⌀ | ATG_ERRg_TRANS_up float64 0 1 ⌀ | ATG_ERa_TRANS_up float64 0 1 ⌀ | ATG_E_Box_CIS_dn float64 0 1 ⌀ | ATG_E_Box_CIS_up float64 0 1 ⌀ | ATG_Ets_CIS_dn float64 0 1 ⌀ | ATG_Ets_CIS_up float64 0 1 ⌀ | ATG_FXR_TRANS_up float64 0 1 ⌀ | ATG_FoxA2_CIS_dn float64 0 1 ⌀ | ATG_FoxA2_CIS_up float64 0 1 ⌀ | ATG_FoxO_CIS_dn float64 0 1 ⌀ | ATG_FoxO_CIS_up float64 0 1 ⌀ | ATG_GAL4_TRANS_dn float64 0 1 ⌀ | ATG_GATA_CIS_dn float64 0 1 ⌀ | ATG_GATA_CIS_up float64 0 1 ⌀ | ATG_GLI_CIS_dn float64 0 1 ⌀ | ATG_GLI_CIS_up float64 0 1 ⌀ | ATG_GRE_CIS_dn float64 0 1 ⌀ | ATG_GRE_CIS_up float64 0 1 ⌀ | ATG_GR_TRANS_dn float64 0 1 ⌀ | ATG_GR_TRANS_up float64 0 1 ⌀ | ATG_HIF1a_CIS_dn float64 0 1 ⌀ | ATG_HIF1a_CIS_up float64 0 1 ⌀ | ATG_HNF4a_TRANS_dn float64 0 1 ⌀ | ATG_HNF4a_TRANS_up float64 0 1 ⌀ | ATG_HNF6_CIS_dn float64 0 1 ⌀ | ATG_HNF6_CIS_up float64 0 1 ⌀ | ATG_HSE_CIS_dn float64 0 1 ⌀ | ATG_HSE_CIS_up float64 0 1 ⌀ | ATG_IR1_CIS_dn float64 0 1 ⌀ | ATG_IR1_CIS_up float64 0 1 ⌀ | ATG_ISRE_CIS_dn float64 0 1 ⌀ | ATG_ISRE_CIS_up float64 0 1 ⌀ | ATG_LXRa_TRANS_dn float64 0 1 ⌀ | ATG_LXRa_TRANS_up float64 0 1 ⌀ | ATG_LXRb_TRANS_dn float64 0 1 ⌀ | ATG_LXRb_TRANS_up float64 0 1 ⌀ | ATG_MRE_CIS_up float64 0 1 ⌀ | ATG_M_06_TRANS_up float64 0 1 ⌀ | ATG_M_19_CIS_dn float64 0 1 ⌀ | ATG_M_19_TRANS_dn float64 0 1 ⌀ | ATG_M_19_TRANS_up float64 0 1 ⌀ | ATG_M_32_CIS_dn float64 0 1 ⌀ | ATG_M_32_CIS_up float64 0 1 ⌀ | ATG_M_32_TRANS_dn float64 0 1 ⌀ | ATG_M_32_TRANS_up float64 0 1 ⌀ | ATG_M_61_TRANS_up float64 0 1 ⌀ | ATG_Myb_CIS_dn float64 0 1 ⌀ | ATG_Myb_CIS_up float64 0 1 ⌀ | ATG_Myc_CIS_dn float64 0 1 ⌀ | ATG_Myc_CIS_up float64 0 1 ⌀ | ATG_NFI_CIS_dn float64 0 1 ⌀ | ATG_NFI_CIS_up float64 0 1 ⌀ | ATG_NF_kB_CIS_dn float64 0 1 ⌀ | ATG_NF_kB_CIS_up float64 0 1 ⌀ | ATG_NRF1_CIS_dn float64 0 1 ⌀ | ATG_NRF1_CIS_up float64 0 1 ⌀ | ATG_NRF2_ARE_CIS_dn float64 0 1 ⌀ | ATG_NRF2_ARE_CIS_up float64 0 1 ⌀ | ATG_NURR1_TRANS_dn float64 0 1 ⌀ | ATG_NURR1_TRANS_up float64 0 1 ⌀ | ATG_Oct_MLP_CIS_dn float64 0 1 ⌀ | ATG_Oct_MLP_CIS_up float64 0 1 ⌀ | ATG_PBREM_CIS_dn float64 0 1 ⌀ | ATG_PBREM_CIS_up float64 0 1 ⌀ | ATG_PPARa_TRANS_dn float64 0 1 ⌀ | ATG_PPARa_TRANS_up float64 0 1 ⌀ | ATG_PPARd_TRANS_up float64 0 1 ⌀ | ATG_PPARg_TRANS_up float64 0 1 ⌀ | ATG_PPRE_CIS_dn float64 0 1 ⌀ | ATG_PPRE_CIS_up float64 0 1 ⌀ | ATG_PXRE_CIS_dn float64 0 1 ⌀ | ATG_PXRE_CIS_up float64 0 1 ⌀ | ATG_PXR_TRANS_dn float64 0 1 ⌀ | ATG_PXR_TRANS_up float64 0 1 ⌀ | ATG_Pax6_CIS_up float64 0 1 ⌀ | ATG_RARa_TRANS_dn float64 0 1 ⌀ | ATG_RARa_TRANS_up float64 0 1 ⌀ | ATG_RARb_TRANS_dn float64 0 1 ⌀ | ATG_RARb_TRANS_up float64 0 1 ⌀ | ATG_RARg_TRANS_dn float64 0 1 ⌀ | ATG_RARg_TRANS_up float64 0 1 ⌀ | ATG_RORE_CIS_dn float64 0 1 ⌀ | ATG_RORE_CIS_up float64 0 1 ⌀ | ATG_RORb_TRANS_dn float64 0 1 ⌀ | ATG_RORg_TRANS_dn float64 0 1 ⌀ | ATG_RORg_TRANS_up float64 0 1 ⌀ | ATG_RXRa_TRANS_dn float64 0 1 ⌀ | ATG_RXRa_TRANS_up float64 0 1 ⌀ | ATG_RXRb_TRANS_dn float64 0 1 ⌀ | ATG_RXRb_TRANS_up float64 0 1 ⌀ | ATG_SREBP_CIS_dn float64 0 1 ⌀ | ATG_SREBP_CIS_up float64 0 1 ⌀ | ATG_STAT3_CIS_dn float64 0 1 ⌀ | ATG_STAT3_CIS_up float64 0 1 ⌀ | ATG_Sox_CIS_dn float64 0 1 ⌀ | ATG_Sox_CIS_up float64 0 1 ⌀ | ATG_Sp1_CIS_dn float64 0 1 ⌀ | ATG_Sp1_CIS_up float64 0 1 ⌀ | ATG_TAL_CIS_dn float64 0 1 ⌀ | ATG_TAL_CIS_up float64 0 1 ⌀ | ATG_TA_CIS_dn float64 0 1 ⌀ | ATG_TA_CIS_up float64 0 1 ⌀ | ATG_TCF_b_cat_CIS_dn float64 0 1 ⌀ | ATG_TCF_b_cat_CIS_up float64 0 1 ⌀ | ATG_TGFb_CIS_dn float64 0 1 ⌀ | ATG_TGFb_CIS_up float64 0 1 ⌀ | ATG_THRa1_TRANS_dn float64 0 1 ⌀ | ATG_THRa1_TRANS_up float64 0 1 ⌀ | ATG_VDRE_CIS_dn float64 0 1 ⌀ | ATG_VDRE_CIS_up float64 0 1 ⌀ | ATG_VDR_TRANS_dn float64 0 1 ⌀ | ATG_VDR_TRANS_up float64 0 1 ⌀ | ATG_XTT_Cytotoxicity_up float64 0 1 ⌀ | ATG_Xbp1_CIS_dn float64 0 1 ⌀ | ATG_Xbp1_CIS_up float64 0 1 ⌀ | ATG_p53_CIS_dn float64 0 1 ⌀ | ATG_p53_CIS_up float64 0 1 ⌀ | BSK_3C_Eselectin_down float64 0 1 ⌀ | BSK_3C_HLADR_down float64 0 1 ⌀ | BSK_3C_ICAM1_down float64 0 1 ⌀ | BSK_3C_IL8_down float64 0 1 ⌀ | BSK_3C_MCP1_down float64 0 1 ⌀ | BSK_3C_MIG_down float64 0 1 ⌀ | BSK_3C_Proliferation_down float64 0 1 ⌀ | BSK_3C_SRB_down float64 0 1 ⌀ | BSK_3C_Thrombomodulin_down float64 0 1 ⌀ | BSK_3C_Thrombomodulin_up float64 0 1 ⌀ | BSK_3C_TissueFactor_down float64 0 1 ⌀ | BSK_3C_TissueFactor_up float64 0 1 ⌀ | BSK_3C_VCAM1_down float64 0 1 ⌀ | BSK_3C_Vis_down float64 0 1 ⌀ | BSK_3C_uPAR_down float64 0 1 ⌀ | BSK_4H_Eotaxin3_down float64 0 1 ⌀ | BSK_4H_MCP1_down float64 0 1 ⌀ | BSK_4H_Pselectin_down float64 0 1 ⌀ | BSK_4H_Pselectin_up float64 0 1 ⌀ | BSK_4H_SRB_down float64 0 1 ⌀ | BSK_4H_VCAM1_down float64 0 1 ⌀ | BSK_4H_VEGFRII_down float64 0 1 ⌀ | BSK_4H_uPAR_down float64 0 1 ⌀ | BSK_4H_uPAR_up float64 0 1 ⌀ | BSK_BE3C_HLADR_down float64 0 1 ⌀ | BSK_BE3C_IL1a_down float64 0 1 ⌀ | BSK_BE3C_IP10_down float64 0 1 ⌀ | BSK_BE3C_MIG_down float64 0 1 ⌀ | BSK_BE3C_MMP1_down float64 0 1 ⌀ | BSK_BE3C_MMP1_up float64 0 1 ⌀ | BSK_BE3C_PAI1_down float64 0 1 ⌀ | BSK_BE3C_SRB_down float64 0 1 ⌀ | 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COC1=CC=C(C=C1)C(C)=O | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CN(C)C1=CC=C(C=O)C=C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
[O-][N+](=O)C1=CC=C(CBr)C=C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
[O-][N+](=O)C1=CC=C(CCl)C=C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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in Data Studio
MoleculeNet ToxCast
ToxCast dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict 617 toxicity targets from a large library of compounds based on in vitro high-throughput screening. All tasks are binary.
Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
| Characteristic | Description |
|---|---|
| Tasks | 617 |
| Task type | multitask classification |
| Total samples | 8576 |
| Recommended split | scaffold |
| Recommended metric | AUROC |
References
[1] Ann M. Richard et al. "ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology" Chem. Res. Toxicol. 2016, 29, 8, 1225–1251 https://pubs.acs.org/doi/10.1021/acs.chemrestox.6b00135>
[2] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a
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