Compare #165 — BiometalDB

{"N": 5, "O": 1}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 331 candidates

Pred: {"N": 5}

#2 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]12(<-[n]3c... 0.000

#2 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.230

#2 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)<-[n]3ccccc3-c3ccc... 0.420

#2 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)(<-[n]3ccccc3-c3c... 0.390

#3 CNC1=[O]->[Ru+][O]C(=Nc2ccc(Cl)c(C(F)(F)F)c2)Nc2ccc(Oc3ccnc1c3)cc2 0.000

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

#3 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccnc(-c7cccc[n]->47)[cH]->56)<-[N]=3c3cc... 0.130

#3 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7ccnc(-c8cccc[n]->48)[cH]->57)(<-[N]=3c3... 0.140

#4 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#4 CNC(=O)c1cc2Oc3ccc(NC(=Nc4ccc(Cl)c(C(F)(F)F)c4)[O][Ru+]<-[n]1cc2)cc3 0.000

#4 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[cH]5ccnc(-c6ccccn6)[cH]->45)<-[N]=3c3ccc(Cl)c... 0.000

#4 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)(<-[n]3ccccc3-c3c... 0.090

#5 C[NH]1->[Ru+2]<-[n]2ccc(Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.000

#5 CNC1=[O]->[Ru+][O]C(=Nc2ccc(Cl)c(C(F)(F)F)c2)Nc2ccc(Oc3ccnc1c3)cc2 0.000

#5 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)[CH]3C=NC(c5ccccn5... 0.000

#5 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7cccnc7-c7ncc[cH]->4[cH]->57)(<-[N]=3c3c... 0.050

#6 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.000

#6 CNC(=O)c1cc2Oc3ccc(NC([O-])=[N](->[Ru+2]<-[n]1cc2)c1ccc(Cl)c(C(F)(F)F)c1)cc3 0.000

#6 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6cnc(-c7cccc[n]->47)c[cH]->56)<-[N]=3c3cc... 0.000

#6 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccnc(-c7ccccn7)[cH]->46)(<-[N]=3c3ccc(Cl... 0.040

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

#7 CNC1=[O]->[Ru+2]<-[n]2ccc(Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc21 0.000

#7 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[cH]5cnc(-c6ccccn6)c[cH]->45)<-[N]=3c3ccc(Cl)c... 0.000

#7 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6cnc(-c7ccccn7)c[cH]->46)(<-[N]=3c3ccc(Cl... 0.000

#8 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#8 C[NH]1->[Ru+][O]C(=Nc2ccc(Cl)c(C(F)(F)F)c2)Nc2ccc(Oc3ccnc(C1=O)c3)cc2 0.000

#8 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6cccnc6-c6ncc[cH]->4[cH]->56)<-[N]=3c3ccc... 0.000

#8 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[cH]5cccnc5-c5ccccn5)(<-[N]=3c3ccc(Cl)c(C(F)(F... 0.000

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

#9 CNC(=O)c1cc(Oc2ccc(NC([O-])=[N](->[Ru+2])c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.000

#9 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+](<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)<-[n]3ccccc3-c3cccc... 0.000

#9 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7ccc(-c8ncc[cH]->4[cH]->58)nc7)(<-[N]=3c... 0.000

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

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

#10 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru]45(<-[cH]6cnc(-c7ccccn7)[cH]->4[cH]->56)<-[N]=3c3cc... 0.000

#10 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7cnc(-c8cccc[n]->48)c[cH]->57)(<-[N]=3c3... 0.000

#11 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2]<-[cH]34)cc2)ccn1 0.000

#11 C[NH]1->[Ru+2]<-[n]2ccc(Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.000

#11 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6cccnc6-c6c[cH]->4[cH]->5cn6)<-[N]=3c3ccc... 0.000

#11 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[N]=3c3ccc(Cl)c(C(F)(F)F)c3)(<-[n]3ccccc3-c3cc... 0.000

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

#12 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.000

#12 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+](<-[cH]4cccnc4-c4ccccn4)<-[N]=3c3ccc(Cl)c(C(F)(F)F... 0.000

#12 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru]456(<-[cH]7cnc(-c8ccccn8)[cH]->4[cH]->57)(<-[N]=3c3... 0.000

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

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

#13 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccc(-c7ncc[cH]->4[cH]->57)nc6)<-[N]=3c3c... 0.000

#13 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7ccc(-c8c[cH]->4[cH]->5cn8)nc7)(<-[N]=3c... 0.000

#14 CNC(=O)c1cc2Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]34)<-[n]... 0.000

#14 CNC(=O)[c]12->[Ru+2]<-[n]1ccc(Oc1ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)c2 0.000

#14 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+](<-[cH]4ccc(-c5ccccn5)nc4)<-[N]=3c3ccc(Cl)c(C(F)(F... 0.000

#14 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7cccnc7-c7c[cH]->4[cH]->5cn7)(<-[N]=3c3c... 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]34)<-[n]3ccc... 0.000

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

#15 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccnc(-c7ncc[cH]->4[cH]->57)c6)<-[N]=3c3c... 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7ccnc(-c8ncc[cH]->4[cH]->58)c7)(<-[N]=3c... 0.000

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

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

#16 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+](<-[cH]4ccnc(-c5ccccn5)c4)<-[N]=3c3ccc(Cl)c(C(F)(F... 0.000

#16 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]456(<-[cH]7ccnc(-c8c[cH]->4[cH]->5cn8)c7)(<-[N]=3c... 0.000

#17 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2c3)<-[cH]45... 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2]<-[cH]34)cc2)ccn1 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccc(-c7c[cH]->4[cH]->5cn7)nc6)<-[N]=3c3c... 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[cH]5ccc(-c6ccccn6)nc5)(<-[N]=3c3ccc(Cl)c(C(F)... 0.000

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

#18 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2]<-[cH]23)ccn1 0.000

#18 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]45(<-[cH]6ccnc(-c7c[cH]->4[cH]->5cn7)c6)<-[N]=3c3c... 0.000

#18 CNC(=O)c1cc(Oc2ccc(NC3[O][Ru+]4(<-[cH]5ccnc(-c6ccccn6)c5)(<-[N]=3c3ccc(Cl)c(C(F)... 0.000

#19 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#19 CNC(=O)c1cc2Oc3ccc(NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]45)<-[n]1cc2... 0.000

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

#20 CNC(=O)c1cc2Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]34)<-[n]... 0.000

#21 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]3c2)<-[cH]45... 0.000

#21 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)[cH]4->[Ru+2]4<-[cH]3[cH]->42)c... 0.000

#22 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2])cc2)ccn1 0.000

#22 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2c3)<-[cH]45... 0.000

#23 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccc... 0.000

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

#24 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5ccc(-c6cccc... 0.000

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

#25 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4ccc(-c5... 0.000

#25 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]3c2)<-[cH]45... 0.000

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

#26 CNC(=O)c1nccc2Oc3ccc(NC([O-])=Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]21)<-[... 0.000

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

#27 CNC(=O)c1nccc2Oc3ccc(NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]21)<-[cH]4... 0.000

#28 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]4<-[cH]5cnc(-c6cccc... 0.000

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

#29 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cccnc4-... 0.000

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

#30 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccc... 0.000

#30 CNC(=O)c1cc2Oc3ccc(NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2cn1)<-[cH]4... 0.000

#31 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)[cH](->[Ru+2])c2)ccn1 0.000

#32 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2])cc2)ccn1 0.000

#33 CNC(=O)c1cc(Oc2ccc3NC([O-])=Nc4cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]5<-[cH]3[cH]->52)c4... 0.000

#34 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)[cH]3->[Ru+2])cc2)ccn1 0.000

#35 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2])cn1 0.000

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

#37 CNC(=O)c1cc(Oc2ccc(NC([O-])=Nc3cc(C(F)(F)F)c(Cl)[cH](->[Ru+2])c3)cc2)ccn1 0.000

Sequential multi-lig (v2) — 331 candidates

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