Compare #312 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.500

Sequential

+0.250

Δ Sequential

Single-ligand (v1) — 344 candidates

Pred: {"N": 4}

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4[nH]c(-c5ccc(N(c6ccccc6)c6c... 0.020

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 1.000

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31 0.250

#2 Cc1cc[n]2->[Ru+2]345(<-[n]6ccc(C)cc6-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n... 0.270

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)ccn3)<-[n]3cccc4c5nc(-c6c... 0.000

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1 0.000

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#3 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.190

#4 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4[nH]c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)... 0.000

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[n]4ccc(C)cc4-c4cc(C)cc[n]->34)cn2)c1 0.000

#4 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.180

#5 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)ccn3)<-[n]3cccc4c3c3ncccc... 0.000

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#5 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.170

#6 c1ccc(N(c2ccccc2)c2ccc3-c4nc5c6ccc[n](->[Ru+2]7<-[cH]3[cH]->72)c6c2ncccc2c5[nH]4... 0.000

#6 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.050

#7 c1ccc(N(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4... 0.000

#7 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.030

#8 c1ccc(N2c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccccc82)<-[cH]7c6c5[nH]4)cc... 0.000

#8 Cc1cc[n]2->[Ru+2]345(<-[cH]6c(-c7[nH]c8c9cccnc9c9ncccc9c8[n]->37)ccc(N(c3ccccc3)... 0.020

#9 c1ccc(N(c2ccccc2)c2ccc(-c3nc4c([nH]3)c3c5nc[cH]6->[Ru+2](<-[cH]7ccnc5c47)<-[cH]3... 0.000

#9 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.010

#10 c1ccc(N2c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8cccc2c8)<-[cH]7c6c5[nH]4)cc... 0.000

#10 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.010

#11 c1ccc(N2c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccc2cc8)<-[cH]7c6c5[nH]4)cc... 0.000

#11 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.010

#12 [Ru+2]<-[cH]1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1N(c1ccccc1)c1ccccc1 0.000

#12 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.010

#13 c1ccc(N(c2ccccc2)c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)... 0.000

#13 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.010

#14 c1ccc(N(c2ccccc2)c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]2c3)<-[cH]6... 0.000

#14 Cc1cc[n]2->[Ru+]345(<-[cH]6cc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[... 0.010

#15 c1ccc(N(c2ccccc2)c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]3c2)<-[cH]7c6c5[nH]... 0.000

#15 Cc1cc[n]2->[Ru+]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9... 0.010

#16 c1cnc2c(c1)c1nc(-c3ccc(N4c5cc[cH](->[Ru+2]6<-[cH]7cccc4[cH]->67)cc5)cc3)[nH]c1c1... 0.000

#16 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.010

#17 c1cnc2c(c1)c1nc(-c3ccc(N4c5ccc[cH](->[Ru+2]6<-[cH]7ccc4c[cH]->67)c5)cc3)[nH]c1c1... 0.000

#17 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8[nH]c(-c9ccc(N(c%10ccccc%10)c%10ccccc%... 0.000

#18 c1ccc(N2c3ccc(-c4nc5c([nH]4)c4cccnc4c4ncc[cH](->[Ru+2]6<-[cH]7ccc2c[cH]->67)c45)... 0.000

#18 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.000

#19 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#19 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8c([nH]c(-c9ccc(N(c%10ccccc%10)c%10cccc... 0.000

#20 c1cnc2c(c1)c1nc(-c3ccc(N4c5cc[cH](->[Ru+2]6<-[cH]7ccc4c[cH]->67)cc5)cc3)[nH]c1c1... 0.000

#20 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8[nH]c9c%10cccnc%10c%10ncccc... 0.000

#21 [Ru+2]<-[cH]1ccc(N(c2ccccc2)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1 0.000

#21 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.000

#22 c1ccc(N2c3ccc(-c4nc5c6c[cH](->[Ru+2]7<-[cH]8ccc2c[cH]->78)cnc6c2ncccc2c5[nH]4)cc... 0.000

#22 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8[nH]c9c%10cccnc%10c%10ncccc%... 0.000

#23 [Ru+2]<-[cH]1cccc(N(c2ccccc2)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c1 0.000

#23 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.000

#24 c1ccc(N2c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c... 0.000

#24 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8[nH]c(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9... 0.000

#25 c1ccc(N2c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c... 0.000

#25 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10c(ccc[n]... 0.000

#26 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8... 0.000

#26 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10c(ccc[n]-... 0.000

#27 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(N(c7ccccc7)c7cccc... 0.000

#27 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8nc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)[n... 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)ccc(N(c5ccc... 0.000

#28 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8nc9c%10ccc[n]->3c%10c3ncccc... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc(N(c4c... 0.000

#29 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7nc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)[nH]c... 0.000

#30 Cc1cc[n]2->[Ru+2]345(<-[cH]6c(-c7nc8c9cccnc9c9c(ccc[n]->39)c8[nH]7)ccc(N(c3ccccc... 0.000

#31 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c%10ccc[n]->3c%10c3ncccc3... 0.000

#32 Cc1cc[n]2->[Ru+2]34(<-[cH]5cccc(N(c6ccccc6)c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)c... 0.000

#33 Cc1cc[n]2->[Ru+2]34(<-[cH]5c(-c6nc7c8cccnc8c8ncccc8c7[nH]6)ccc(N(c6ccccc6)c6cccc... 0.000

#34 Cc1cc[n]2->[Ru+2]345(<-[cH]6c(-c7nc8c9ccc[n]->3c9c3ncccc3c8[nH]7)ccc(N(c3ccccc3)... 0.000

#35 Cc1cc[n]2->[Ru+2]34(<-[cH]5ccc(N(c6ccccc6)c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)cc... 0.000

#36 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7[nH]c(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)nc... 0.000

#37 Cc1cc[n]2->[Ru+2]3456(<-[cH]7cc(N(c8ccccc8)c8ccc(-c9nc%10c%11cccnc%11c%11ncccc%1... 0.000

#38 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccccc4N(c4ccccc4)c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c... 0.000

#39 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccccc6N(c6ccccc6)c6ccc(-c7nc8c9cccnc9c9nc[cH]->3[cH]... 0.000

#40 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccccc6N(c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)cc6)c6cc... 0.000

#41 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccccc6N(c6ccccc6)c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7... 0.000

#42 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)ccc4N(c4ccccc4)c4cccc... 0.000

#43 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8[nH]7)ccc6N(c... 0.000

#44 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)ccc6N(c6ccccc6)c6cc... 0.000

#45 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccccc6N(c6ccccc6)c6ccc(-c7nc8c([nH]7)c7cccnc7c7nc[cH... 0.000

#46 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)[nH]c... 0.000

#47 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10... 0.000

#48 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9ccc(N(c%10ccccc%10)c%10ccc[cH]-... 0.000

#49 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccccc6N(c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)cc6)c6cc... 0.000

#50 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6[nH]c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)nc... 0.000

#51 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c([nH]7)c7cccnc7c7nc[cH]->3[cH]->4c78)ccc6N... 0.000

#52 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3nc(-c4ccc(N(c8ccccc8)c8cc... 0.000

#53 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(N(c7ccccc7)c7ccccc7)ccc6-c6nc7c8cccnc8c8nc[cH]->3... 0.000

#54 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)[nH]c6c... 0.000

#55 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)ccc6N(c6ccccc6)c6cc... 0.000

#56 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(N(c7ccccc7)c7ccc[cH]->3[cH]->47)ccc6-c3nc4c6cccnc... 0.000

#57 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)nc6c... 0.000

#58 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3[nH]c(-c4ccc(N(c8ccccc8)c... 0.000

#59 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc(N(c9ccccc9)c9ccc[cH]->3[cH]-... 0.000

#60 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10nc[cH]->... 0.000

#61 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc(N(c9ccccc9)c9ccccc9)[cH]->3[... 0.000

#62 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9ccc(N(c%10ccccc%10)c%10cc[cH]->... 0.000

#63 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10nc[cH]->3... 0.000

#64 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9ccc(N(c%10ccccc%10)c%10ccccc... 0.000

#65 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9ccc(N(c%10ccccc%10)c%10ccc[c... 0.000

#66 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(N(c7ccccc7)c7ccccc7)ccc6-c6nc7c([nH]6)c6cccnc6c6n... 0.000

#67 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc(N(c9ccccc9)c9ccc[cH]->3[cH]->49... 0.000

#68 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc(N(c9ccccc9)c9ccccc9)[cH]->3[cH]... 0.000

#69 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)c... 0.000

#70 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10... 0.000

#71 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccccc7)c7ccc(-c8nc9c([nH]8)c8cccnc8c8nc[cH]... 0.000

#72 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc... 0.000

#73 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c... 0.000

#74 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccccc7)c7ccc(-c8nc9c([nH]8)c8cccnc8c8nc[cH]-... 0.000

#75 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc(N(c9ccccc9)c9cc[cH]->3[cH]->... 0.000

#76 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(N(c7ccccc7)c7cc[cH]->3[cH]->4c7)ccc6-c3nc4c6cccnc... 0.000

#77 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc(N(c5ccccc5)c5ccccc5)ccc4-c4nc5c6cccnc6c6ncccc6c5[nH... 0.000

#78 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc(N(c9ccccc9)c9cc[cH]->3[cH]->4c9... 0.000

#79 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9ccc(N(c%10ccccc%10)c%10cc[cH... 0.000

#80 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(N(c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)c... 0.000

#81 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(N(c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc... 0.000

#82 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4nc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)[nH]c4c4c... 0.000

#83 Cc1cc[n]2->[Ru+2]3(<-[cH]4cccc(N(c5ccccc5)c5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)cc... 0.000

#84 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc(N(c5ccccc5)c5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)cc5... 0.000

#85 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4[nH]c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)nc4c4c... 0.000

Sequential multi-lig (v2) — 344 candidates

Pred: {"N": 12}