Compare #217 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.667

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 277 candidates

Pred: {"N": 4}

#2 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[n]5ccccc5Nc5cccc[n]->45)<-[n]4cccc1c4c23 0.228

#2 Cc1c(C)c2ccc[n]3->[Ru+2]<-[n]4cccc1c4c23 0.980

#2 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[n]5ccccc5Nc5cccc[n]->45)<-[n]4cccc1c4c23 0.230

#2 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[n]6ccccc6Nc6cccc[n]->46)(<-[n]4ccccc4Nc4cccc[n]->5... 0.220

#3 [Ru+2]<-[n]1ccccc1Nc1ccccn1 0.015

#3 Cc1c(C)c2ccc[n](->[Ru+2])c2c2ncccc12 0.030

#3 Cc1c(C)c2ccc[n]3->[Ru+2](<-[n]4ccccc4Nc4ccccn4)<-[n]4cccc1c4c23 0.010

#3 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[n]5ccccc5Nc5ccccn5)(<-[n]5ccccc5Nc5cccc[n]->45)<-[n... 0.020

#4 Cc1c(C)c2ccc[n](->[Ru+2]<-[n]3ccccc3Nc3ccccn3)c2c2ncccc12 0.009

#4 Cc1c2c(c3ncccc3c1C)N=C[CH]1[Ru+2][CH]21 0.000

#4 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(Nc7cccc[n]->47)[cH]->56)<-[n]4cccc1c4c23 0.000

#4 Cc1c(C)c2ccc[n]3->[Ru+]456(<-[cH]7cnc(Nc8ccccn8)[cH]->4[cH]->57)(<-[n]4ccccc4Nc4... 0.010

#5 c1ccc(Nc2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#5 Cc1c(C)c2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32 0.000

#5 Cc1c(C)c2ccc[n]3->[Ru+]45(<-[cH]6cnc(Nc7ccccn7)[cH]->4[cH]->56)<-[n]4cccc1c4c23 0.000

#5 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(Nc8cccc[n]->48)[cH]->57)(<-[n]4ccccc4Nc4... 0.000

#6 Cc1c(C)c2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncccc12 0.000

#6 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[n]5cccc1c5c23)[CH]1C=NC(Nc2ccccn2)=C[CH]14 0.000

#6 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[n]6ccccc6Nc6cccc[n]->46)(<-[n]4cccc1c4c23)[CH]1C=N... 0.000

#7 c1ccc(Nc2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

#7 Cc1c(C)c2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#7 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6cnc(Nc7cccc[n]->47)c[cH]->56)<-[n]4cccc1c4c23 0.000

#7 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(Nc7ccccn7)[cH]->46)(<-[n]4ccccc4Nc4cccc[n... 0.000

#8 C1=NC(Nc2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#8 Cc1c(C)c2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#8 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[cH]5ccnc(Nc6ccccn6)[cH]->45)<-[n]4cccc1c4c23 0.000

#8 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7cnc(Nc8cccc[n]->48)c[cH]->57)(<-[n]4ccccc4Nc4... 0.000

#9 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2Nc2ccccn2)nc1 0.000

#9 Cc1c(C)c2c[cH](->[Ru+2])cnc2c2ncccc12 0.000

#9 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[cH]5cnc(Nc6ccccn6)c[cH]->45)<-[n]4cccc1c4c23 0.000

#9 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6cnc(Nc7ccccn7)c[cH]->46)(<-[n]4ccccc4Nc4cccc[n... 0.000

#10 c1ccc(Nc2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2Nc2ccccn2)nc1 0.000

#10 Cc1c(C)c2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

#10 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6cccnc6Nc6ncc[cH]->4[cH]->56)<-[n]4cccc1c4c23 0.000

#10 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[cH]5cccnc5Nc5ccccn5)(<-[n]5ccccc5Nc5cccc[n]->45)<-[... 0.000

#11 c1cnc2Nc3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#11 Cc1c(C)c2ccc[n]3->[Ru+2](<-[cH]4cccnc4Nc4ccccn4)<-[n]4cccc1c4c23 0.000

#11 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7cccnc7Nc7ncc[cH]->4[cH]->57)(<-[n]4ccccc4Nc4c... 0.000

#12 Cc1c(C)c2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#12 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6cccnc6Nc6c[cH]->4[cH]->5cn6)<-[n]4cccc1c4c23 0.000

#12 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7cccnc7Nc7c[cH]->4[cH]->5cn7)(<-[n]4ccccc4Nc4c... 0.000

#13 Cc1c(C)c2c[cH](->[Ru+2])cnc2c2ncccc12 0.000

#13 Cc1c(C)c2ccc[n]3->[Ru+2](<-[cH]4ccc(Nc5ccccn5)nc4)<-[n]4cccc1c4c23 0.000

#13 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7ccc(Nc8ncc[cH]->4[cH]->58)nc7)(<-[n]4ccccc4Nc... 0.000

#14 c1c[cH]2->[Ru+2]3<-[cH]4ccc(Nc(n1)[cH]->32)nc4 0.000

#14 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccc(Nc7ncc[cH]->4[cH]->57)nc6)<-[n]4cccc1c4c23 0.000

#14 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7ccc(Nc8c[cH]->4[cH]->5cn8)nc7)(<-[n]4ccccc4Nc... 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(Nc(c2)n1)[cH]->34 0.000

#15 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(Nc7ncc[cH]->4[cH]->57)c6)<-[n]4cccc1c4c23 0.000

#15 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(Nc8ncc[cH]->4[cH]->58)c7)(<-[n]4ccccc4Nc... 0.000

#16 c1c[cH]2->[Ru+2]3<-[cH]4cnc(Nc1nc2)c[cH]->34 0.000

#16 Cc1c(C)c2ccc[n]3->[Ru+2](<-[cH]4ccnc(Nc5ccccn5)c4)<-[n]4cccc1c4c23 0.000

#16 Cc1c(C)c2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(Nc8c[cH]->4[cH]->5cn8)c7)(<-[n]4ccccc4Nc... 0.000

#17 Cc1c(C)c2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

#17 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccc(Nc7c[cH]->4[cH]->5cn7)nc6)<-[n]4cccc1c4c23 0.000

#17 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[cH]5ccc(Nc6ccccn6)nc5)(<-[n]5ccccc5Nc5cccc[n]->45)<... 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(Nc(c2)n1)c[cH]->34 0.000

#18 Cc1c(C)c2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(Nc7c[cH]->4[cH]->5cn7)c6)<-[n]4cccc1c4c23 0.000

#18 Cc1c(C)c2ccc[n]3->[Ru+2]4(<-[cH]5ccnc(Nc6ccccn6)c5)(<-[n]5ccccc5Nc5cccc[n]->45)<... 0.000

#19 Cc1c(C)c2c(ncc[cH]2->[Ru+2]2<-[cH]3ccnc(Nc4ccccn4)[cH]->23)c2ncccc12 0.000

#20 Cc1c(C)c2c(nc[cH]3->[Ru+2](<-[cH]4cccnc4Nc4ccccn4)<-[cH]23)c2ncccc12 0.000

#21 c1ccc(Nc2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(Nc4ccccn4)[cH]->23)nc1 0.000

#22 Cc1c(C)c2c(nc[cH]3->[Ru+2](<-[cH]4ccc(Nc5ccccn5)nc4)<-[cH]23)c2ncccc12 0.000

#23 Cc1c(C)c2c(ncc[cH]2->[Ru+2]2<-[cH]3cnc(Nc4ccccn4)c[cH]->23)c2ncccc12 0.000

#24 Cc1c(C)c2c(nc[cH]3->[Ru+2](<-[cH]4ccnc(Nc5ccccn5)c4)<-[cH]23)c2ncccc12 0.000

#25 Cc1c(C)c2c[cH](->[Ru+2]3<-[cH]4cnc(Nc5ccccn5)c[cH]->34)cnc2c2ncccc12 0.000

#26 c1ccc(Nc2c[cH](->[Ru+2]3<-[cH]4ccnc(Nc5ccccn5)[cH]->34)ccn2)nc1 0.000

#27 c1ccc(Nc2c[cH](->[Ru+2]3<-[cH]4cnc(Nc5ccccn5)c[cH]->34)ccn2)nc1 0.000

Sequential multi-lig (v2) — 277 candidates

Pred: {"N": 12}