Compare #187 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 295 candidates

Pred: C:6(eta)

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

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

#2 Cc1cccc([N]2=Cc3cccc[n]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->... 0.030

#3 Cc1c[cH]2->[Ru+2]3<-[cH]2c(N=Cc2cccc[n]->32)n1 0.000

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

#3 Cc1cccc2N=Cc3cccc[n]3->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]-... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(C)cccc1N=Cc1ccccn1 0.000

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

#4 Cc1cccc(N=Cc2nc[cH]3->[Ru+]456789(<-[cH]2[cH]->43)<-[cH]2[cH]->5[c]->6(C(C)C)[cH... 0.000

#5 Cc1cccc([N](->[Ru+2])=Cc2ccccn2)n1 0.000

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

#5 Cc1cccc([N]2[CH](c3ccccn3)[Ru+2]234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[... 0.000

#6 Cc1cccc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]12 0.000

#6 Cc1cccc2[N](=Cc3ccccn3)->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c... 0.000

#7 Cc1c[cH]2->[Ru+2]<-[cH]2c(N=Cc2ccccn2)n1 0.000

#7 Cc1nc(N=Cc2ccccn2)[cH]2->[Ru+]345678(<-[cH]1[cH]->32)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#8 Cc1cccc2N=Cc3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]12 0.000

#8 Cc1cccc([N]2=Cc3nccc[cH]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]-... 0.000

#9 Cc1cccc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)n1 0.000

#9 Cc1cccc([N](=Cc2ccccn2)->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]... 0.000

#10 C[c]12->[Ru+2]<-[n]1c(N=Cc1ccccn1)ccc2 0.000

#10 Cc1cccc(N=C[c]23->[Ru+2]45678(<-[cH]9[cH]->4[c]->5(C(C)C)[cH]->6[cH]->7[c]->89C)... 0.000

#11 Cc1cccc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)n1 0.000

#11 Cc1cccc(N=Cc2cccc[n]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->... 0.000

#12 Cc1c[cH]2->[Ru+2]3<-[cH]4ccc(C=Nc(n1)[cH]->32)nc4 0.000

#12 Cc1c[cH]2->[Ru+2]345678(<-[cH]2c(N=Cc2cccc[n]->32)n1)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#13 Cc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(N=Cc2ccccn2)n1 0.000

#13 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(N=Cc2cc... 0.000

#14 Cc1c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c(N=Cc2ccccn2)n1 0.000

#14 Cc1cccc(N=Cc2ccccn2)[n]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4cccc(C)n4)c[cH]->23)c1 0.000

#15 Cc1cccc2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]34)(<-[cH]3[cH]->5[c]->6(C(C)C)[cH]->7[... 0.000

#16 Cc1c[cH]2->[Ru+2]3<-[cH]4cccnc4C=Nc(n1)[cH]->32 0.000

#16 Cc1nc2N=Cc3cccc[n]3->[Ru+2]345678(<-[cH](c2)[cH]->31)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#17 Cc1cccc(N=Cc2cc[cH](->[Ru+2])cn2)n1 0.000

#17 Cc1cccc2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]4cn3)(<-[cH]3[cH]->5[c]->6(C(C)C)[cH]->7[... 0.000

#18 Cc1cc[cH]2->[Ru+2]3<-[cH]4cnc(C=Nc2n1)c[cH]->34 0.000

#18 Cc1cccc(N=Cc2nccc[cH]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]-... 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(N=Cc4ccccn4)nc(C)[cH]->23)c1 0.000

#19 Cc1cccc(N=Cc2ncc[cH]3->[Ru+2]45678(<-[cH]23)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[c... 0.000

#20 Cc1cccc(N=Cc2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cn2)n1 0.000

#20 Cc1cc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c(N=Cc2... 0.000

#21 Cc1cccc(N=Cc2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccn2)n1 0.000

#21 Cc1cccc(N=Cc2cc[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->7... 0.000

#22 Cc1nc2N=Cc3cc[cH](->[Ru+2]4<-[cH](c2)[cH]->41)cn3 0.000

#22 Cc1c[cH]2->[Ru+2]34567(<-[cH]2c(N=Cc2ccccn2)n1)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->... 0.000

#23 Cc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc(N=Cc2ccccn2)n1 0.000

#23 Cc1cccc(N=Cc2c[cH]3->[Ru+2]45678(<-[cH]3cn2)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[c... 0.000

#24 Cc1c[cH]2->[Ru+2]3<-[cH]4ccnc(C=Nc(n1)[cH]->32)c4 0.000

#24 Cc1nc(N=Cc2ccccn2)cc[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[... 0.000

#25 Cc1nc(N=Cc2ccccn2)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#25 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc2n1)[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#26 Cc1c[cH]2->[Ru+2]3<-[cH]4ccnc(C=Nc(c2)n1)[cH]->34 0.000

#26 Cc1cccc(N=Cc2c[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78... 0.000

#27 Cc1nc2N=Cc3c[cH]4->[Ru+2](<-[cH]1cc2)<-[cH]4cn3 0.000

#27 Cc1nc(N=Cc2ccccn2)c[cH]2->[Ru+2]34567(<-[cH]12)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->... 0.000

#28 Cc1cccc(N=Cc2c[cH](->[Ru+2])ccn2)n1 0.000

#28 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cccnc9C=Nc(n1)[cH]->32)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#29 Cc1c[cH](->[Ru+2])cc(N=Cc2ccccn2)n1 0.000

#29 Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)cc(N=Cc2... 0.000

#30 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9cnc(C=Nc2n1)c[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#31 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc(C=Nc(n1)[cH]->32)nc9)<-[cH]1[cH]->4[c]->5(C(C... 0.000

#32 Cc1cccc(N=CC2=C[CH]3[CH](C=N2)[Ru+2]324567<-[cH]3[cH]->2[c]->4(C(C)C)[cH]->5[cH]... 0.000

#33 Cc1nc2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]1cc2)(<-[cH]34)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#34 Cc1nc2N=Cc3nccc[cH]3->[Ru+2]345678(<-[cH](c2)[cH]->31)<-[cH]1[cH]->4[c]->5(C(C)C... 0.000

#35 Cc1nc2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]1cc2)(<-[cH]4cn3)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#36 Cc1nc2N=Cc3cc[cH](->[Ru+2]456789(<-[cH](c2)[cH]->41)<-[cH]1[cH]->5[c]->6(C(C)C)[... 0.000

#37 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc(n1)[cH]->32)c9)<-[cH]1[cH]->4[c]->5(C(C... 0.000

#38 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc(c2)n1)[cH]->39)<-[cH]1[cH]->4[c]->5(C(C... 0.000

#39 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cnc(C=Nc(c2)n1)c[cH]->39)<-[cH]1[cH]->4[c]->5(C(C... 0.000

#40 Cc1nc2N=Cc3c[cH](->[Ru+2]456789(<-[cH](c2)[cH]->41)<-[cH]1[cH]->5[c]->6(C(C)C)[c... 0.000

Sequential multi-lig (v2) — 295 candidates