Compare #396 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 CC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.030

#3 CC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cc[n]->4c4c6nccnc6ccc45)<-[n]4cccc1c4c23 0.021

#4 c1c[n]2->[Ru+2]3(<-[n]4ccnc5ccc(n1)c2c54)<-[n]1ccnc2ccc4ncc[n]->3c4c21 0.019

#5 [Ru+2]<-[n]1ccnc2ccc3nccnc3c21 0.007

#6 CC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4ccnc5c6nccnc6ccc54)(<-[n]4ccnc5c6nccnc6ccc54)<... 0.006

#7 c1cnc2c(ccc3c2[n]2->[Ru+2]4(<-[n]3cc2)<-[n]2cc[n]->4c3c4nccnc4ccc32)n1 0.004

#8 CC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4ccnc5ccc6nccnc6c54)<-[n]4cccc1c4c23 0.004

#9 CC(=O)Nc1cc2ccc[n](->[Ru+2]<-[n]3ccnc4c5nccnc5ccc43)c2c2ncccc12 0.003

#10 CC(=O)Nc1cc2ccc[n]3->[Ru+2]45(<-[n]6cc[n]->4c4c6ccc6ncc[n]->5c64)<-[n]4cccc1c4c2... 0.002

#11 CC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[n]2cc[n]->1c1c3nccnc3ccc12 0.002

#12 CC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5ccnc6ccc7nccnc7c65)(<-[n]5ccnc6ccc7ncc[n]->4c... 0.002

#13 CC(=O)Nc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21 0.001

#14 CC(=O)Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.001

#15 CC(=O)Nc1cc2ccc[n](->[Ru+2]34<-[n]5cc[n]->3c3c5ccc5ncc[n]->4c53)c2c2ncccc12 0.000

#16 CC(Nc1cc2cccnc2c2ncccc12)=[O]->[Ru+2] 0.000

#17 CC(=O)Nc1cc2ccc[n](->[Ru+2]34<-[n]5ccnc6c5ccc5c6[n]->3cc[n]->45)c2c2ncccc12 0.000

#18 CC1Nc2cc3ccc[n](->[Ru+2]<-[O]=1)c3c1ncccc21 0.000

#19 CC(=O)Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23 0.000

#20 c1cnc2c(ccc3ncc[n](->[Ru+2]<-[n]4ccnc5ccc6nccnc6c54)c32)n1 0.000

#21 CC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[cH]4c5nccnc5c5nccnc5[cH]->34)c2c2ncccc12 0.000

#22 CC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[n]2ccnc3c4ncc[n]->1c4ccc32 0.000

#23 CC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[n]4ccnc5c6ncc[n]->3c6ccc54)c2c2ncccc12 0.000

#24 CC(Nc1cc2cccnc2c2ncccc12)=[O]->[Ru+2]<-[n]1ccnc2ccc3nccnc3c21 0.000

#25 CC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[n]4ccnc5c4ccc4ncc[n]->3c45)c2c2ncccc12 0.000

#26 CC(=O)Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#27 CC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#28 CC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#29 CC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4cc5nccnc5c5nccnc54)<-[cH]23)c2ncccc12 0.000

#30 CC(=O)Nc1cc2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 11}