Compare #606 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.998

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

#4 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.011

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

#6 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

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

#8 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2]<-[n]3cccc4ccc5cccnc5c... 0.000

#9 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#10 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

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

#12 CNC(=[O]->[Ru+2]<-[n]1cccc2ccc3cccnc3c21)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)... 0.000

#13 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1<-[cH]2c3ccc... 0.000

#14 CNC(=O)c1cc(Oc2ccc3NC(=O)Nc4cc(C(F)(F)F)c(Cl)c[cH]4->[Ru+2]4<-[cH]3[cH]->42)ccn1 0.000

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

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

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

#18 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2]3<-[cH]4c5cccnc5c5ncc... 0.000

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

#20 CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH]1->[Ru+2]1<-[cH]2c3cc... 0.000

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

#22 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncc... 0.000

#23 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2]2<-[cH]3c4cccn... 0.000

#24 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cc5cccnc5c... 0.000

#25 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c[cH]2->[Ru+2]2<-[cH]3cnc4c5ncc... 0.000

#26 CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH]1->[Ru+2]1<-[cH]2cnc3... 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccn... 0.000

#28 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#29 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6... 0.000

#30 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

Sequential multi-lig (v2) — 261 candidates

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