Compare #607 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"O": 1, "N": 1}

#2 CNC1=[O]->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc21 0.874

#3 Clc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6cc(Cl)c7ccc[n]->4c7c65)<-[n]4cccc1c4c23 0.243

#4 Clc1cc2ccc[n](->[Ru+2]3<-[n]4cccc5cc(Cl)c6ccc[n]->3c6c54)c2c2ncccc12 0.020

#5 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.009

#6 C[NH]1->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.003

#7 Clc1cc2ccc[n](->[Ru+2])c2c2ncccc12 0.003

#8 C[NH]1C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc[n]2->[Ru+]<-1<-[n]1c... 0.001

#9 Clc1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[n]1cccc2c(Cl)cc3cccnc3c21 0.001

#10 C[NH]1C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc[n]2->[Ru+2]<-1<-[n]1... 0.000

#11 CNC(=[O]->[Ru+2])c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.000

#12 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]23)<-[n]2cc... 0.000

#13 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2](<-[n]1cccc2c... 0.000

#14 Clc1cc2ccc[n](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(Cl)c5[cH]->34)c2c2ncccc12 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1<-[cH]2cnc3c... 0.000

#16 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]2cn1)<-[cH]... 0.000

#17 C[NH](->[Ru+2]<-[n]1cccc2c(Cl)cc3cccnc3c21)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(... 0.000

#18 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2cn1)<-[cH]45)c... 0.000

#19 Clc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#20 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c[cH]2->[Ru+2])ccn1 0.000

#21 C[NH](C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)->[Ru+2](<-[n]1ccc... 0.000

#22 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2]3<-[cH]4cnc5c6ncccc6c... 0.000

#23 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c(... 0.000

#24 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4ccnc5c6ncc... 0.000

#25 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5cnc6c(cc(Cl)c7... 0.000

#26 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2]2<-[cH]3cnc4c5... 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2]2<-[cH]3cnc4c5... 0.000

#28 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c... 0.000

#29 Clc1cc2c(nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6cc(Cl)c54)<-[cH]23)c2ncccc12 0.000

#30 Clc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c(Cl)cc5[cH]->34)cc12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"O": 3, "N": 9}