Compare #174 — BiometalDB

{"N": 3}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 277 candidates

Pred: {"N": 2}

#2 Cc1cccnc1[N]1=Cc2cccc[n]2->[Ru+2]<-1 0.989

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 Cc1cccnc1[N]1=Cc2cccc[n]2->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]-... 0.020

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.289

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 Cc1ccc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<-[n]3... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.030

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#4 Cc1cccnc1N=Cc1nc[cH]2->[Ru+]345678(<-[cH]1[cH]->32)<-[cH]1[cH]->4[c]->5(C(C)C)[c... 0.000

#5 Cc1ccc[n]2->[Ru+2]<-[N](=Cc3ccccn3)c12 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#5 Cc1cccnc1[N]1[CH](c2ccccn2)[Ru+2]123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5... 0.000

#6 Cc1cccnc1[N]1[Ru+2][CH]1c1ccccn1 0.000

#6 Cc1ccc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<-[N](... 0.000

#7 Cc1cccnc1N=Cc1cccc[n]1->[Ru+2] 0.000

#7 Cc1cccnc1[N]1=Cc2nccc[cH]2->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]... 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#8 Cc1cccnc1[N](=Cc1ccccn1)->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c... 0.000

#9 Cc1cccnc1[N]1=Cc2nccc[cH]2->[Ru+2]<-1 0.000

#9 Cc1cccnc1N=Cc1cccc[n]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]-... 0.000

#10 Cc1ccc[n]2->[Ru+2]3<-[cH]4ccnc(C=Nc12)[cH]->34 0.000

#10 Cc1cccnc1N=C[c]12->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C... 0.000

#11 Cc1c2N=Cc3cccc[n]3->[Ru+2]3<-[cH](cn2)[cH]->31 0.000

#11 Cc1ccc[n](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c1N=Cc1... 0.000

#12 Cc1ccc[n]2->[Ru+2]3<-[cH]4cnc(C=Nc12)c[cH]->34 0.000

#12 Cc1ccc[n]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc12)[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#13 Cc1cccnc1[N](->[Ru+2])=Cc1ccccn1 0.000

#13 Cc1c2N=Cc3cccc[n]3->[Ru+2]345678(<-[cH](cn2)[cH]->31)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#14 Cc1c(N=Cc2ccccn2)nc[cH]2->[Ru+2]<-[cH]12 0.000

#14 Cc1ccc[n]2->[Ru+2]345678(<-[cH]9cnc(C=Nc12)c[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#15 Cc1cccnc1N=Cc1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 Cc1cccnc1N=Cc1nccc[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]... 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4ncccc4C)[cH]->23)c1 0.000

#16 Cc1cccnc1N=Cc1ncc[cH]2->[Ru+2]34567(<-[cH]12)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#17 Cc1cccnc1N=Cc1ncc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#17 Cc1cccnc1N=Cc1cc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->... 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(N=Cc4ccccn4)c(C)[cH]->23)c1 0.000

#18 Cc1cccnc1N=Cc1c[cH]2->[Ru+2]34567(<-[cH]2cn1)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#19 Cc1c2N=Cc3ncc[cH]4->[Ru+2](<-[cH]1ccn2)<-[cH]34 0.000

#19 Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)cnc1N=Cc... 0.000

#20 Cc1c2N=Cc3cc[cH](->[Ru+2]4<-[cH](cn2)[cH]->41)cn3 0.000

#20 Cc1c(N=Cc2ccccn2)ncc[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[... 0.000

#21 Cc1c2N=Cc3c[cH]4->[Ru+2](<-[cH]1ccn2)<-[cH]4cn3 0.000

#21 Cc1c(N=Cc2ccccn2)nc[cH]2->[Ru+2]34567(<-[cH]12)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->... 0.000

#22 Cc1cccnc1N=Cc1cc[cH](->[Ru+2])cn1 0.000

#22 CC1=C(N=Cc2ccccn2)N=C[CH]2[CH]1[Ru+2]213456<-[cH]2[cH]->1[c]->3(C(C)C)[cH]->4[cH... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(N=Cc3ccccn3)c(C)[cH]->12 0.000

#23 Cc1cccnc1N=Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->6... 0.000

#24 Cc1cccnc1N=Cc1nccc[cH]1->[Ru+2] 0.000

#24 Cc1cccnc1N=CC1=C[CH]2[CH](C=N1)[Ru+2]213456<-[cH]2[cH]->1[c]->3(C(C)C)[cH]->4[cH... 0.000

#25 Cc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cnc1N=Cc1ccccn1 0.000

#25 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc1nc2)[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#26 Cc1c2N=Cc3c[cH](->[Ru+2]4<-[cH](cn2)[cH]->41)ccn3 0.000

#26 Cc1c2N=Cc3nccc[cH]3->[Ru+2]345678(<-[cH](cn2)[cH]->31)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#27 Cc1c(N=Cc2ccccn2)ncc[cH]1->[Ru+2] 0.000

#27 Cc1c2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]1ccn2)(<-[cH]34)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#28 Cc1c[cH]2->[Ru+2]3<-[cH]4ccnc(C=Nc1nc2)[cH]->34 0.000

#28 Cc1c2N=Cc3cc[cH](->[Ru+2]456789(<-[cH](cn2)[cH]->41)<-[cH]1[cH]->5[c]->6(C(C)C)[... 0.000

#29 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cnc(C=Nc1nc2)c[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#30 Cc1c2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]1ccn2)(<-[cH]4cn3)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#31 Cc1c2N=Cc3c[cH](->[Ru+2]456789(<-[cH](cn2)[cH]->41)<-[cH]1[cH]->5[c]->6(C(C)C)[c... 0.000

Sequential multi-lig (v2) — 277 candidates