Compare #48 — BiometalDB

{"O": 1, "N": 1}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 318 candidates

Pred: {"O": 1, "N": 1}

#2 C1c2c([O-]->[Ru+2]<-[N]=1Cc1ccco1)ccc1ccccc21 0.004

#2 C1c2c([O][Ru+]<-[N]=1Cc1ccco1)ccc1ccccc21 0.880

#2 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+]2431[O]c2ccc3ccccc3c2C=[N]->1Cc1ccco1 0.510

#3 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.002

#3 C1c2c([O-]->[Ru+2]<-[N]=1Cc1ccco1)ccc1ccccc21 0.010

#3 C1c2c([O][Ru+]34567(<-[cH]8[cH]->3[cH]->4[cH]->5[cH]->6[cH]->78)<-[N]=1Cc1ccco1)... 0.220

#4 C1=C[CH]2[Ru+2][CH]2C=C1 0.002

#4 [Ru+][O]c1ccc2ccccc2c1C=NCc1ccco1 0.000

#4 C1c2c([O][Ru+]345(<-[cH]6cc[cH]->3[cH]->4[cH]->56)<-[N]=1Cc1ccco1)ccc1ccccc21 0.150

#5 [Ru+2]<-[cH]1ccccc1 0.000

#5 [O-]c1ccc2ccccc2c1[CH]1[Ru+2]<-[NH]1Cc1ccco1 0.000

#5 C1=C[CH]2[CH](C=C1)[Ru+]21[O]c2ccc3ccccc3c2C=[N]->1Cc1ccco1 0.130

#6 [O-]c1ccc2ccccc2c1C=[N](->[Ru+2])Cc1ccco1 0.000

#6 [O-]c1ccc2ccccc2c1[CH]1[Ru+2][N]1Cc1ccco1 0.000

#6 C1c2c([O][Ru+]3(<-[cH]4cccc[cH]->34)<-[N]=1Cc1ccco1)ccc1ccccc21 0.120

#7 C(=NCc1ccco1)c1c([O][Ru+]<-[cH]2ccccc2)ccc2ccccc12 0.000

#7 C(=NCc1ccco1)c1c2[O][Ru+]<-[cH](c2)c2ccccc12 0.000

#7 C1c2c([O][Ru+](<-[cH]3ccccc3)<-[N]=1Cc1ccco1)ccc1ccccc21 0.000

#8 [O-]c1ccc2c(c1C=NCc1ccco1)[CH]1[Ru+2][CH]1C=C2 0.000

#8 C(=NCc1ccco1)c1c2[O][Ru+]<-[cH]3cccc1c3cc2 0.000

#8 C1c2c([O][Ru]34(<-[cH]5ccc[cH]->3[cH]->45)<-[N]=1Cc1ccco1)ccc1ccccc21 0.000

#9 [O-]c1ccc2ccccc2c1C=NCc1ccc[o]1->[Ru+2] 0.000

#9 C(=NCc1ccco1)c1c2[O][Ru+]<-[cH]3cccc(cc2)c13 0.000

#10 [O-]c1cc[c]23->[Ru+2]<-[c]2(cccc3)c1C=NCc1ccco1 0.000

#10 [Ru+2]<-[O-]c1ccc2ccccc2c1C=NCc1ccco1 0.000

#11 [O-]c1ccc2ccccc2c1C=NCc1oc[cH]2->[Ru+2]<-[cH]12 0.000

#11 [O-]c1ccc2c(c1C=NCc1ccco1)C=C[CH]1[Ru+2][CH]21 0.000

#12 [O-]c1ccc2c(c1C=NCc1ccco1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#12 [O-]c1ccc2ccccc2c1C=[N](->[Ru+2])Cc1ccco1 0.000

#13 [O-]c1c(C=NCc2ccco2)c2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3 0.000

#13 [O-]c1cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62c1C=NCc1ccco1)[cH]->73 0.000

#14 [O-]c1c(C=NCc2ccco2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#14 [O-]c1ccc2c(c1C=NCc1ccco1)[CH]1[Ru+2][CH]1C=C2 0.000

#15 [O-]c1c(C=NCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#15 [O-]c1ccc2c(c1C=NCc1ccco1)=C[CH]1[Ru+2][CH]1C=2 0.000

#16 [O-]c1ccc2c(ccc[cH]2->[Ru+2]2<-[cH]3cccc[cH]->23)c1C=NCc1ccco1 0.000

#16 C(=NCc1ccco1)c1c2[O][Ru+]<-[cH]3ccc1c(cc2)c3 0.000

#17 [O-]c1ccc2ccc[cH](->[Ru+2]3<-[cH]4cccc[cH]->34)c2c1C=NCc1ccco1 0.000

#17 C1=NCc2occ[cH]2->[Ru+][O]c2ccc3ccccc3c21 0.000

#18 [O-]c1c(C=NCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#18 C(=NCc1ccco1)c1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

#19 [O-]c1c[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c2ccccc2c1C=NCc1ccco1 0.000

#19 C1=NCc2c[cH](->[Ru+][O]c3ccc4ccccc4c31)co2 0.000

#20 [O-]c1ccc2c(cc[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]23)c1C=NCc1ccco1 0.000

#20 [O-]c1ccc2c(cc[cH]3->[Ru+2]<-[cH]23)c1C=NCc1ccco1 0.000

#21 [O-]c1c2C=NCc3occ[cH]3->[Ru+2]3<-[cH]1[cH]->3c1ccccc21 0.000

#21 [O-]c1ccc2cc[cH]3->[Ru+2]<-[cH]3c2c1C=NCc1ccco1 0.000

#22 [O-]c1ccc2c3ccc[cH]2->[Ru+2]2<-[cH]4coc(CN=Cc13)[cH]->24 0.000

#22 [O-]c1c(C=NCc2ccco2)c2ccccc2[cH]2->[Ru+2]<-[cH]12 0.000

#23 [O-]c1ccc2c(c1C=NCc1ccco1)[CH]1[CH](C=C2)[Ru+2]12[CH]1C=CC=C[CH]12 0.000

#23 [O-]c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2c1C=NCc1ccco1 0.000

#24 [O-]c1c[cH]2->[Ru+2]3<-[cH]4coc(CN=Cc1c1ccccc12)[cH]->34 0.000

#24 [O-]c1ccc2ccccc2c1C=NCc1ccc[o]1->[Ru+2] 0.000

#25 [O-]c1ccc2c3cc[cH]4->[Ru+2](<-[cH]5coc(CN=Cc13)c5)<-[cH]24 0.000

#25 [O-]c1cc[c]23->[Ru+2]<-[c]2(cccc3)c1C=NCc1ccco1 0.000

#26 [O-]c1ccc2cc[cH](->[Ru+2])cc2c1C=NCc1ccco1 0.000

#26 [O-]c1ccc2c(c1C=NCc1ccco1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#27 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5ccoc5CN=Cc1c2c[cH]->43 0.000

#27 [O-]c1ccc2c[cH]3->[Ru+]4<-[cH](c2c1C=NCc1ccco1)[cH]->43 0.000

#28 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c2cc3)[cH]->45 0.000

#28 [O-]c1ccc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)c1C=NCc1ccco1 0.000

#29 [O-]c1ccc2ccccc2c1C=NCc1c[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)co1 0.000

#29 [O-]c1ccc2ccccc2c1C=NCc1oc[cH]2->[Ru+2]<-[cH]12 0.000

#30 [O-]c1ccc2c(c1C=NCc1ccco1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#31 [O-]c1c(C=NCc2ccco2)c2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3 0.000

#32 [O-]c1c(C=NCc2ccco2)c2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]24 0.000

#33 [O-]c1c(C=NCc2ccco2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#34 [O-]c1c(C=NCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#35 [O-]c1c(C=NCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#36 [O-]c1c[cH]2->[Ru+2]3<-[cH]4ccc2c(c1C=NCc1ccco1)[cH]->34 0.000

#37 [O-]c1c(C=NCc2ccco2)c2c[cH]3->[Ru+2]4<-[cH]1cc2c[cH]->43 0.000

#38 [O-]c1c2C=NCc3occ[cH]3->[Ru+2]3<-[cH]1[cH]->3c1ccccc21 0.000

#39 [O-]c1ccc2c3ccc[cH]2->[Ru+2]2<-[cH]4coc(CN=Cc13)[cH]->24 0.000

#40 [O-]c1c2C=NCc3c[cH](->[Ru+2]4<-[cH]1[cH]->4c1ccccc21)co3 0.000

#41 [O-]c1ccc2ccc[cH](->[Ru+2])c2c1C=NCc1ccco1 0.000

#42 [O-]c1ccc2c(ccc[cH]2->[Ru+2])c1C=NCc1ccco1 0.000

#43 [O-]c1ccc2ccc[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c23)[cH]->45 0.000

#44 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cc(c1C=NCc1ccco1)c2c[cH]->34 0.000

#45 [O-]c1c2C=NCc3oc[cH]4->[Ru+2](<-[cH]1cc1ccccc21)<-[cH]34 0.000

#46 [O-]c1ccc2c3cc[cH]4->[Ru+2](<-[cH]5ccoc5CN=Cc13)<-[cH]24 0.000

#47 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5ccoc5CN=Cc1c2[cH]->43 0.000

#48 [O-]c1c[cH]2->[Ru+2]3<-[cH]4coc(CN=Cc1c1ccccc12)[cH]->34 0.000

#49 [O-]c1ccc2c3cc[cH]4->[Ru+2](<-[cH]5coc(CN=Cc13)c5)<-[cH]24 0.000

#50 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c2[cH]->43)c5 0.000

#51 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c2c3)[cH]->45 0.000

#52 [O-]c1ccc2cc[cH](->[Ru+2])cc2c1C=NCc1ccco1 0.000

#53 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5ccoc5CN=Cc1c2c[cH]->43 0.000

#54 [O-]c1c[cH](->[Ru+2])c2ccccc2c1C=NCc1ccco1 0.000

#55 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c2cc3)[cH]->45 0.000

#56 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5coc(CN=Cc1c2c[cH]->43)c5 0.000

#57 [O-]c1ccc2c[cH](->[Ru+2])ccc2c1C=NCc1ccco1 0.000

#58 [O-]c1c(C=NCc2ccco2)c2ccccc2c[cH]1->[Ru+2] 0.000

#59 [O-]c1ccc2ccccc2c1C=NCc1c[cH](->[Ru+2])co1 0.000

#60 [O-]c1ccc2ccccc2c1C=NCc1occ[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 318 candidates

Pred: {"O": 2, "N": 2}