Compare #175 — BiometalDB

{"N": 3}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 235 candidates

Pred: {"N": 2}

#2 Cc1ccnc([N]2=Cc3cccc[n]3->[Ru+2]<-2)c1 0.991

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

#2 Cc1ccnc([N]2=Cc3cccc[n]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->... 0.010

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.288

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

#3 Cc1ccnc(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 0.025

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

#4 Cc1cc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<-[n]3c... 0.000

#5 Cc1cc[n]2->[Ru+2]<-[N](=Cc3ccccn3)c2c1 0.000

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

#5 Cc1ccnc([N]2[CH](c3ccccn3)[Ru+2]234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[... 0.000

#6 Cc1ccnc([N]2[Ru+2][CH]2c2ccccn2)c1 0.000

#6 Cc1cc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<-[N](=... 0.000

#7 Cc1cc[n](->[Ru+2])c(N=Cc2ccccn2)c1 0.000

#7 Cc1ccnc([N]2=Cc3nccc[cH]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]-... 0.000

#8 Cc1ccnc(N=Cc2cccc[n]2->[Ru+2])c1 0.000

#8 Cc1ccnc([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 Cc1ccnc(N=Cc2cccc[n]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->... 0.000

#10 Cc1ccnc(N=Cc2cccc[n]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#10 Cc1ccnc(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 Cc1cc[n](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(N=Cc2ccccn2)c1 0.000

#11 Cc1cc[n](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c(N=Cc2c... 0.000

#12 Cc1ccnc([N](->[Ru+2])=Cc2ccccn2)c1 0.000

#12 Cc1cc[n]2->[Ru+2]345678(<-[cH]9ccnc(C=Nc2c1)[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#13 Cc1ccnc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)c1 0.000

#13 Cc1cc[n]2->[Ru+2]345678(<-[cH]9cnc(C=Nc2c1)c[cH]->39)<-[cH]1[cH]->4[c]->5(C(C)C)... 0.000

#14 Cc1ccnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]12)<-[cH]34 0.000

#14 Cc1ccnc(N=Cc2ccccn2)[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[... 0.000

#15 Cc1ccnc(N=Cc2ncc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)c1 0.000

#15 Cc1ccnc(N=Cc2nccc[cH]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]-... 0.000

#16 Cc1ccnc(N=Cc2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c1 0.000

#16 Cc1ccnc(N=Cc2ncc[cH]3->[Ru+2]45678(<-[cH]23)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[c... 0.000

#17 Cc1ccnc(N=Cc2nccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#17 Cc1ccnc2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]12)(<-[cH]34)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#18 Cc1ccnc(N=Cc2ncc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)c1 0.000

#18 Cc1ccnc(N=Cc2cc[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->7... 0.000

#19 Cc1ccnc(N=Cc2cc[cH](->[Ru+2])cn2)c1 0.000

#19 Cc1ccnc(N=Cc2c[cH]3->[Ru+2]45678(<-[cH]3cn2)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]->6[c... 0.000

#20 Cc1ccnc(N=Cc2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccn2)c1 0.000

#20 Cc1ccnc2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]12)(<-[cH]4cn3)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#21 Cc1ccnc(N=Cc2nccc[cH]2->[Ru+2])c1 0.000

#21 Cc1cc(N=Cc2ccccn2)nc[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[... 0.000

#22 Cc1cc(N=Cc2ccccn2)nc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#22 Cc1ccnc(N=Cc2c[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78... 0.000

#23 Cc1cc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]1cn2)<-[cH]34 0.000

#23 Cc1ccnc(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

#24 Cc1cc2N=Cc3c[cH]4->[Ru+2](<-[cH]1cn2)<-[cH]4cn3 0.000

#24 Cc1cc2N=Cc3ncc[cH]4->[Ru+2]56789(<-[cH]1cn2)(<-[cH]34)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

#25 Cc1cc2N=Cc3c[cH]4->[Ru+2]56789(<-[cH]1cn2)(<-[cH]4cn3)<-[cH]1[cH]->5[c]->6(C(C)C... 0.000

Sequential multi-lig (v2) — 235 candidates