Compare #251 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 360 candidates

Pred: {"N": 3}

#2 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[n]2c1)<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.066

#2 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]<-[n]2c1 1.000

#2 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[n]2c1)<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n]->4... 0.470

#2 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345678(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n... 0.590

#3 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[n]2c1)(<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21)<-[... 0.028

#3 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2])nc1 0.000

#3 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[n]2c1)<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21 0.170

#3 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n]-... 0.480

#4 [Ru+2]<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21 0.023

#4 Cc1ccc2-c3ncc(C)[cH]4->[Ru+2](<-[cH]34)<-[n]2c1 0.000

#4 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[n]2c1)[CH]1c2nc6c7cccnc7c7ncccc7c6nc2[CH]3[C... 0.170

#4 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[n]2c1)(<-[n]1cccc2c1c1ncccc1c1c2[n]->3c2cc... 0.470

#5 [Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.005

#5 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#5 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)<-[n]1c2ccccc2[n]->3c2c3cccnc3c3ncccc3c2... 0.120

#5 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[n]2c1)(<-[n]1cccc2c8nc9ccccc9[n]->3c8c3ccc... 0.420

#6 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2(<-[n]3cccc4c5nc6ccccc6[n]->2c5c2cccnc2c43)<-[n]2c... 0.000

#6 Cc1cnc2-c3ncc(C)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#6 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[n]2c1)<-[n]1cccc2c1c1ncccc1c1c2[n]->3c2ccccc2... 0.110

#6 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c7nc8ccccc8[n]->3c7c3cccn... 0.350

#7 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.000

#7 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2])nc1 0.000

#7 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)<-[n]1cccc2c4nc5ccccc5nc4c4ccc[n]->3c4c2... 0.100

#7 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n]->... 0.340

#8 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]<-[n]2c3ccccc3nc3c4cccnc4c4ncccc4c32)nc1 0.000

#8 Cc1cnc2-c3ncc(C)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#8 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[n]2c1)<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.050

#8 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c1c1ncccc1c1nc7ccccc7[n]-... 0.340

#9 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]<-[cH]4c3nc1c1cccnc12 0.000

#9 Cc1ccc(-c2c[cH](->[Ru+2])c(C)cn2)nc1 0.000

#9 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[n]2c1)<-[n]1cccc2c5nc6ccccc6[n]->3c5c3ccc[n]-... 0.030

#9 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c7nc8ccccc8nc7c7ccc[n]->3... 0.290

#10 c1ccc2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#10 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)[CH]1C=Nc2c(c4nc5ccccc5nc4c4cccnc24)[CH]... 0.010

#10 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[n]2c1)(<-[n]1cccc2c6nc7ccccc7nc6c6cccnc6c21)... 0.270

#11 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc9ccccc9nc8c7[cH]->56)c4c4ncccc... 0.000

#11 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)<-[n]1cccc2c1c1ncccc1c1nc4ccccc4[n]->3c2... 0.010

#11 Cc1ccc2-c3ccc(C)c[n]3->[Ru+]34567(<-[cH]8cc9nc%10c%11cccnc%11c%11ncccc%11c%10nc9... 0.150

#12 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[cH]6cc7nc8c9cccnc9c9ncccc9c8nc7c[cH]->56)c4c4ncccc... 0.000

#12 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)[CH]1C=Cc2nc4c5cccnc5c5ncccc5c4nc2[CH]13 0.000

#12 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n]-... 0.120

#13 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]<-[cH]4cc3nc1c1cccnc12 0.000

#13 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[n]2c1)<-[n]1cccc2c4nc5ccccc5[n]->3c4c3cccnc3c2... 0.000

#13 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345678(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n... 0.060

#14 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2<-[n]3cccc4c3c3ncccc3c3nc5ccccc5[n]->2c43)nc1 0.000

#14 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c(c7nc8ccccc8nc7c7ccc[n]->3c76)[cH]->... 0.000

#14 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[n]2c1)(<-[n]1cccc2c1c1c(ccc[n]->31)c1c2[n]-... 0.040

#15 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[cH]1->[Ru+2]24<-[cH]3[cH]->2[cH]->41 0.000

#15 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccc6nc7c8ccc[n]->3c8c3ncccc3c7nc6[cH]->45... 0.000

#15 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10nc%11ccccc%11[n]->... 0.020

#16 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#16 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccc6nc7c8cccnc8c8c(ccc[n]->38)c7nc6[cH]->... 0.000

#16 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccc9c(nc%10c%11cccnc%11c%11ncccc%11c%1... 0.010

#17 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#17 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7nc8ccccc8[n]->3c7c6[cH]->45... 0.000

#17 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10c(nc%11ccccc%11[n]... 0.010

#18 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#18 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[cH]6c7nc8c9cccnc9c9ncccc9c8nc7[cH]->3[cH]->4... 0.000

#18 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c(c%10nc%11ccccc%11nc%10c%10ccc[n]... 0.010

#19 c1cnc2c(c1)c1nc3c4ccc[cH]3->[Ru+2]3<-[cH]5cnc2c(c1n4)[cH]->35 0.000

#19 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccc6c(nc7c8cccnc8c8ncccc8c7[n]->36)[cH]->... 0.000

#19 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccc9nc%10c%11cccnc%11c%11c(ccc[n]->3%1... 0.000

#20 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6cnc2c(c6)c1n4)<-[cH]35 0.000

#20 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7c(nc8ccccc8[n]->37)c6[cH]->... 0.000

#20 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccc9nc%10c%11ccc[n]->3c%11c3ncccc3c%10... 0.000

#21 c1ccc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#21 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cc6nc7c8cccnc8c8c(ccc[n]->38)c7nc6c[cH]->... 0.000

#21 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[cH]7cnc8c9ncccc9c9nc%10ccccc%10nc9c8[cH]->3... 0.000

#22 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc3c4)[cH]->56 0.000

#22 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cc6nc7c8cccnc8c8ncccc8c7[n]->3c6c[cH]->45... 0.000

#22 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[cH]7ccc8nc9c%10cccnc%10c%10ncccc%10c9nc8[cH... 0.000

#23 c1ccc2nc3c(nc2c1)c1cccnc1c1ncc[cH](->[Ru+2]2<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[... 0.000

#23 Cc1ccc2-c3ccc(C)c[n]3->[Ru+]34(<-[cH]5cc6nc7c8cccnc8c8ncccc8c7nc6[cH]->3[cH]->45... 0.000

#23 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cc9nc%10c%11cccnc%11c%11ncccc%11c%10[n... 0.000

#24 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54... 0.000

#24 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[cH]4cnc5c6ncccc6c6nc7ccccc7nc6c5[cH]->34)<-[n]... 0.000

#24 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cc9nc%10c%11cccnc%11c%11c(ccc[n]->3%11... 0.000

#25 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[cH]->34)c(C)cn2)nc1 0.000

#25 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[cH]->34)<-[n]... 0.000

#25 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[cH]6cccc7nc8c9cccnc9c9ncccc9c8nc76)(<-[n]2c1... 0.000

#26 Cc1ccc(-c2c[cH](->[Ru+2])c(C)cn2)nc1 0.000

#26 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[cH]4cc5nc6c7cccnc7c7ncccc7c6nc5c[cH]->34)<-[n]... 0.000

#26 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345678(<-[cH]9c%10nc%11c%12cccnc%12c%12ncccc%12c%11... 0.000

#27 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5c4... 0.000

#27 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[cH]3cnc4c(c3)c3nc5ccccc5nc3c3cccnc34)<-[n]2c1 0.000

#27 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3456(<-[cH]7cc8nc9c%10cccnc%10c%10ncccc%10c9nc8c[cH... 0.000

#28 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7ccccc7nc6c5[cH]->34)c(C)cn2)nc1 0.000

#28 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[cH]3cccc4nc5c6cccnc6c6ncccc6c5nc43)<-[n]2c1 0.000

#28 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc9ccccc9nc8c76)(<-[n]2c1... 0.000

#29 c1cnc2c(c1)c1nc3cc[cH](->[Ru+2]4<-[cH]5cc6nc7c8cccnc8c8ncccc8c7nc6c[cH]->45)cc3n... 0.000

#29 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[cH]3ccnc4c5ncccc5c5nc6ccccc6nc5c43)<-[n]2c1 0.000

#29 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc8ccccc8nc6c6cccnc67)(<-[n]2... 0.000

#30 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2]2<-[cH]3ccc4nc5c6cccnc6c6ncccc6c5nc4[cH]->23)nc1 0.000

#30 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[cH]3ccc4nc5c6cccnc6c6ncccc6c5nc4c3)<-[n]2c1 0.000

#30 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]345(<-[cH]6ccc7nc8c9cccnc9c9ncccc9c8nc7c6)(<-[n]2c1... 0.000

#31 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6ccccc6nc5c4[cH]->23)nc1 0.000

#31 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccnc6c7nc[cH]->3[cH]->4c7c3nc4ccccc4nc3c6... 0.000

#31 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cccc9nc%10c%11cccnc%11c%11nc[cH]->3[cH... 0.000

#32 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cccc6nc7c8cccnc8c8nc[cH]->3[cH]->4c8c7nc6... 0.000

#32 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cccc9nc%10c(nc98)c8cccnc8c8nc[cH]->3[c... 0.000

#33 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cccc6nc7c(nc65)c5cccnc5c5nc[cH]->3[cH]->4... 0.000

#33 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccnc9c%10nc[cH]->3[cH]->4c%10c3nc4cccc... 0.000

#34 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccnc6c7ncccc7c7nc8cc[cH]->3[cH]->4c8nc7c6... 0.000

#34 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccnc9c%10ncccc%10c%10nc%11cc[cH]->3[cH... 0.000

#35 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccnc6c7ncccc7c7nc8c(cc[cH]->3[cH]->48)nc7... 0.000

#35 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccnc9c%10ncccc%10c%10nc%11c(cc[cH]->3[... 0.000

#36 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c(c5)c5nc7cc[cH]->3[cH]->4c7nc5c3cccn... 0.000

#36 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c(c8)c8nc%10ccccc%10nc8c8c9nc[cH]-... 0.000

#37 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c(c5)c5nc7c(cc[cH]->3[cH]->47)nc5c3cc... 0.000

#37 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c(c8)c8nc%10c(cc[cH]->3[cH]->4%10)... 0.000

#38 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c(c5)c5nc7ccccc7nc5c5c6nc[cH]->3[cH]-... 0.000

#38 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c(c8)c8nc%10cc[cH]->3[cH]->4c%10nc... 0.000

#39 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccnc6c7ncccc7c7nc8c[cH]->3[cH]->4cc8nc7c6... 0.000

#39 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccc9nc%10c(nc9c8)c8cccnc8c8nc[cH]->3[c... 0.000

#40 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccc6nc7c(nc6c5)c5cccnc5c5nc[cH]->3[cH]->4... 0.000

#40 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccc9nc%10c%11cccnc%11c%11nc[cH]->3[cH]... 0.000

#41 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5ccc6nc7c8cccnc8c8nc[cH]->3[cH]->4c8c7nc6c... 0.000

#41 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8ccnc9c%10ncccc%10c%10nc%11c[cH]->3[cH]... 0.000

#42 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34(<-[cH]5cnc6c(c5)c5nc7c[cH]->3[cH]->4cc7nc5c3cccn... 0.000

#42 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]34567(<-[cH]8cnc9c(c8)c8nc%10c[cH]->3[cH]->4cc%10nc... 0.000

Sequential multi-lig (v2) — 360 candidates

Pred: {"N": 8}