Compare #630 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 Cc1ccc([N]2->[Ru+]<-[NH](c3ccc(C)cc3)C3(CC(C)C)C=2c2cccc4cccc3c24)cc1 0.812

#3 Cc1ccc(N=[C]23->[Ru+]456<-[C]7(=CC=CC8=CC=C[C]24[C]875)[C]->63(CC(C)C)Nc2ccc(C)c... 0.268

#4 Cc1ccc(N=[C]23->[Ru+]456<-[C]27=CC=CC2=CC=C[C]4([C]275)[C]->63(CC(C)C)Nc2ccc(C)c... 0.255

#5 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.078

#6 Cc1ccc(NC2(CC(C)C)C3=[N](->[Ru+2]<-[cH]4ccc5cccc2c5c43)c2ccc(C)cc2)cc1 0.005

#7 Cc1ccc(/N=C2\c3cccc4c3=C([CH]3[Ru+2][CH]3C=4)C2(CC(C)C)Nc2ccc(C)cc2)cc1 0.001

#8 Cc1ccc(/N=C2\c3cccc4c3c([cH]3->[Ru+]5<-[cH]4[cH]->53)C2(CC(C)C)Nc2ccc(C)cc2)cc1 0.000

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

#10 Cc1ccc(/N=C2\c3cccc4c3c3cc[cH]4->[Ru+2]4<-[cH]5c(C)ccc(NC23CC(C)C)[cH]->45)cc1 0.000

#11 Cc1ccc(/N=C2\c3cccc4c3c3c[cH]5->[Ru+2](<-[cH]6cc(C)ccc6NC23CC(C)C)<-[cH]45)cc1 0.000

#12 Cc1ccc(/N=C2\c3cc[cH]4->[Ru+2]5<-[cH]6c(C)ccc(NC2(CC(C)C)c2cccc4c32)[cH]->56)cc1 0.000

#13 Cc1ccc(/N=C2\c3c4c5cccc4c[cH]4->[Ru+2](<-[cH]6cc(C)ccc6NC25CC(C)C)<-[cH]34)cc1 0.000

#14 Cc1ccc(/N=C2\c3cccc4cccc(c34)C2(CC(C)C)Nc2ccc(C)[cH]3->[Ru+2](<-[cH]4ccccc4)<-[c... 0.000

#15 Cc1ccc(/N=C2\c3c[cH]4->[Ru+2]5<-[cH]6cc(c3c(c6)[cH]->54)C2(CC(C)C)Nc2ccc(C)cc2)c... 0.000

#16 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)[cH](->[Ru+2]5<-[cH]6cc3c3c2cccc3[cH]->56)c4)cc1 0.000

#17 Cc1ccc(/N=C2\c3cccc4cc[cH](->[Ru+2]5<-[cH]6cccc[cH]->56)c(c34)C2(CC(C)C)Nc2ccc(C... 0.000

#18 Cc1ccc(/N=C2\c3cccc4cccc(c34)C2(CC(C)C)Nc2ccc(C)c[cH]2->[Ru+2])cc1 0.000

#19 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)[cH]5->[Ru+2](<-[cH]6ccc2c2c3cccc26)<-[cH]45)cc1 0.000

#20 Cc1ccc(/N=C2\c3c4c(cccc4cc[cH]3->[Ru+2]3<-[cH]4cccc[cH]->34)C2(CC(C)C)Nc2ccc(C)c... 0.000

#21 Cc1ccc(/N=C2\c3c4c(cccc4c[cH]4->[Ru+2](<-[cH]5ccccc5)<-[cH]34)C2(CC(C)C)Nc2ccc(C... 0.000

#22 Cc1ccc(/N=C2\c3c4c([cH]5->[Ru+2]6<-[cH](cc4cc5)[cH]->63)C2(CC(C)C)Nc2ccc(C)cc2)c... 0.000

#23 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)[cH](->[Ru+2]5<-[cH]6cc7cccc3c7c2[cH]->56)c4)cc1 0.000

#24 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)[cH]5->[Ru+2](<-[cH]6ccc7cccc2c7c63)<-[cH]45)cc1 0.000

#25 Cc1ccc(/N=C2\c3cccc4c[cH]5->[Ru+2]6<-[cH]7cc(NC2(CC(C)C)c(c34)[cH]->65)ccc7C)cc1 0.000

#26 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)c[cH]4->[Ru+2]4<-[cH]5cc2c2c3cccc2[cH]->45)cc1 0.000

#27 Cc1ccc(/N=C2\c3c4c(cc[cH]5->[Ru+2]6<-[cH](cc45)[cH]->63)C2(CC(C)C)Nc2ccc(C)cc2)c... 0.000

#28 Cc1ccc(NC2(CC(C)C)/C3=N/c4ccc(C)c[cH]4->[Ru+2]4<-[cH]5cc6cccc3c6c2[cH]->45)cc1 0.000

#29 Cc1ccc(/N=C2\c3cc[cH]4->[Ru+2]5<-[cH]6cc4c3c([cH]->56)C2(CC(C)C)Nc2ccc(C)cc2)cc1 0.000

#30 Cc1ccc2NC3(CC(C)C)/C(=N/c4ccc(C)[cH]5->[Ru+2](<-[cH]1c2)<-[cH]45)c1cccc2cccc3c12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4}