Compare #179 — BiometalDB

{"N": 3}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 269 candidates

Pred: {"N": 2}

#2 Cc1nc([N]2=Cc3cccc[n]3->[Ru+2]<-2)c(Br)cc1Br 0.997

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

#2 Cc1nc([N]2=Cc3cccc[n]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[... 0.120

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.297

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

#3 Cc1nc(N=Cc2nc[cH]3->[Ru+]456789(<-[cH]2[cH]->43)<-[cH]2[cH]->5[c]->6(C(C)C)[cH]-... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.027

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

#4 Cc1c(Br)cc(Br)c2N=Cc3cccc[n]3->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH... 0.000

#5 Cc1c(Br)cc(Br)c2[N](=Cc3ccccn3)->[Ru+2]<-[n]12 0.001

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

#5 Cc1nc([N]2[CH](c3ccccn3)[Ru+2]234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]... 0.000

#6 Cc1nc(N=Cc2cccc[n]2->[Ru+2])c(Br)cc1Br 0.000

#6 Cc1nc([N]2=Cc3nccc[cH]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6... 0.000

#7 Cc1nc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)c(Br)cc1Br 0.000

#7 Cc1c(Br)cc(Br)c2[N](=Cc3ccccn3)->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#8 Cc1nc(N=Cc2cccc[n]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(Br)cc1Br 0.000

#8 Cc1nc([N](=Cc2ccccn2)->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->... 0.000

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

#9 Cc1nc(N=C[c]23->[Ru+2]45678(<-[cH]9[cH]->4[c]->5(C(C)C)[cH]->6[cH]->7[c]->89C)<-... 0.000

#10 Cc1nc(N=C[c]23->[Ru+2]<-[n]2cccc3)c(Br)cc1Br 0.000

#10 Cc1nc(N=Cc2cccc[n]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(C)c(Br)cc(Br)c1N=Cc1ccccn1 0.000

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

#12 C[c]12->[Ru+2]<-[n]1c(N=Cc1ccccn1)c(Br)cc2Br 0.000

#12 Cc1c(Br)cc(Br)c(N=Cc2ccccn2)[n]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[... 0.000

#13 Cc1c(Br)cc(Br)c2N=Cc3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]12 0.000

#13 Cc1c(Br)cc(Br)c2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]34)(<-[cH]3[cH]->5[c]->6(C(C)C)... 0.000

#14 Cc1nc(N=CC2=C[CH]3[Ru+2][CH]3C=N2)c(Br)cc1Br 0.000

#14 Cc1c(Br)cc(Br)c2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]4cn3)(<-[cH]3[cH]->5[c]->6(C(C)C)... 0.000

#15 Cc1nc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)c(Br)cc1Br 0.000

#15 Cc1nc(N=Cc2nccc[cH]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->6... 0.000

#16 Cc1nc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)c(Br)cc1Br 0.000

#16 Cc1nc(N=Cc2ncc[cH]3->[Ru+2]45678(<-[cH]23)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[cH]... 0.000

#17 Cc1nc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)c(Br)cc1Br 0.000

#17 Cc1nc(N=Cc2cc[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C... 0.000

#18 Cc1nc(N=Cc2ccccn2)c(Br)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1Br 0.000

#18 Cc1nc(N=Cc2c[cH]3->[Ru+2]45678(<-[cH]3cn2)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[cH]... 0.000

#19 Cc1nc2N=Cc3c[cH]4->[Ru+2](<-[cH](c1Br)c2Br)<-[cH]4cn3 0.000

#19 Cc1nc(N=Cc2ccccn2)c(Br)[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]-... 0.000

#20 Cc1nc(N=Cc2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c(Br)cc1Br 0.000

#20 Cc1nc(N=Cc2c[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)... 0.000

#21 Cc1nc2N=Cc3ncc[cH]4->[Ru+2](<-[cH](c1Br)c2Br)<-[cH]34 0.000

#21 Cc1nc2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH](c1Br)c2Br)(<-[cH]34)<-[cH]1[cH]->5[c]->6... 0.000

#22 Cc1nc(N=Cc2nccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(Br)cc1Br 0.000

#22 Cc1nc(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

#23 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4nc(C)c(Br)cc4Br)c[cH]->23)c1 0.000

#23 Cc1nc2N=Cc3c[cH]4->[Ru+2]56789(<-[cH](c1Br)c2Br)(<-[cH]4cn3)<-[cH]1[cH]->5[c]->6... 0.000

#24 Cc1nc(N=Cc2cc[cH](->[Ru+2])cn2)c(Br)cc1Br 0.000

#25 Cc1nc(N=Cc2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cn2)c(Br)cc1Br 0.000

#26 Cc1nc(N=Cc2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccn2)c(Br)cc1Br 0.000

#27 Cc1nc(N=Cc2nccc[cH]2->[Ru+2])c(Br)cc1Br 0.000

#28 Cc1nc(N=Cc2ccccn2)c(Br)[cH](->[Ru+2])c1Br 0.000

Sequential multi-lig (v2) — 269 candidates