Compare #438 — BiometalDB

{"N": 5}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: C:6(eta)

#2 O=C(NCc1ccc[cH]2->[Ru+2]<-[cH]12)c1ccccc1 0.004

#3 O=C(NCc1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.002

#4 O=C1CCCCCCC(NO)=[O]->[Ru+2]<-[n]2cccc3c(N1)cc1cccnc1c32 0.002

#5 O=C(NCc1ccccc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.001

#6 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[O]=C(NCc1ccccc1)c1ccccc1)NO 0.000

#7 O=C(CCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]<-[O]=C(NCc3ccccc3)c3ccccc3)c2c2ncccc12)NO 0.000

#8 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]12345<-[cH]6[cH]->1[cH]->2[c]->3(C... 0.000

#9 O=C(CCCCCCC1Nc2cc3ccc[n](->[Ru+2]<-[O]=1)c3c1ncccc21)NO 0.000

#10 O=C(NCC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234)c1ccccc1 0.000

#11 O=C(CCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]34567<-[cH]8[cH]->3[cH]->4[c]->5(C(=O)NCc3cc... 0.000

#12 O=C(c1ccccc1)[NH](->[Ru+2])Cc1ccccc1 0.000

#13 O=C(NCc1ccccc1)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#14 O=C1NCC2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=CC1=C[CH]32 0.000

#15 O=C(CCCCCCC(=O)[NH](O)->[Ru+2])Nc1cc2cccnc2c2ncccc12 0.000

#16 O=C1NCc2ccc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]23 0.000

#17 O=C1NCc2cc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]3c2 0.000

#18 O=C(NCc1ccc[cH](->[Ru+2])c1)c1ccccc1 0.000

#19 O=C(CCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2cccc(CNC(=O)c3ccccc3)[cH]... 0.000

#20 O=C(CCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2ccc(C(=O)NCc3ccccc3)c[cH]... 0.000

#21 O=C(CCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2cccc(C(=O)NCc3ccccc3)[cH]... 0.000

#22 O=C(CCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4ccc(C(=O)NCc5ccccc5)cc4)<-[cH]23)c... 0.000

#23 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4cccc(CNC(=O)c5ccccc5)[cH]->... 0.000

#24 O=C(CCCCCCC(=O)Nc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24)NO 0.000

#25 O=C(CCCCCCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cccc(CNC(=O)c4ccccc4)[cH]->23)c2n... 0.000

#26 O=C(CCCCCCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3ccc(CNC(=O)c4ccccc4)c[cH]->23)c2n... 0.000

#27 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cccc(CNC(=O)c5ccccc5)[cH]->3... 0.000

#28 O=C(CCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4ccccc4C(=O)NCc4ccccc4)<-[cH]23)c2n... 0.000

#29 O=C(CCCCCCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cccc(C(=O)NCc4ccccc4)[cH]->23)c2n... 0.000

#30 O=C(CCCCCCC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4cccc(C(=O)NCc5ccccc5)[cH]->34)cnc2c2n... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4, "O": 1}