Compare #183 — BiometalDB

{"N": 3}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 241 candidates

Pred: {"N": 2}

#2 Cc1cc([N]2=Cc3cccc[n]3->[Ru+2]<-2)ncc1Br 0.993

#2 Cc1cc([N]2=Cc3cccc[n]3->[Ru+2]<-2)ncc1Br 0.990

#2 Cc1cc([N]2=Cc3cccc[n]3->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[... 0.020

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.292

#3 Cc1cc2N=Cc3cccc[n]3->[Ru+2]<-[n]2cc1Br 0.000

#3 Cc1cc([N]2=Cc3cccc[n]3->[Ru+2]<-23<-[cH]2c(C)ccc(C(C)C)[cH]->32)ncc1Br 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.025

#4 Cc1cc2[N](=Cc3ccccn3)->[Ru+2]<-[n]2cc1Br 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[N](=Cc3cccc[n]->23)c2cc(C)c(Br)cn2)c1 0.000

#5 Cc1cc2N=Cc3cccc[n]3->[Ru+2]<-[n]2cc1Br 0.001

#5 Cc1cc([N]2[Ru+2][CH]2c2ccccn2)ncc1Br 0.000

#5 Cc1cc([N]2=Cc3cccc[n]3->[Ru+2]<-2<-[cH]2cc(C(C)C)ccc2C)ncc1Br 0.000

#6 Cc1cc([N]2[Ru+2][CH]2c2ccccn2)ncc1Br 0.000

#6 Cc1cc(N=Cc2ccccn2)[n](->[Ru+2])cc1Br 0.000

#7 Cc1cc(N=Cc2ccccn2)[n](->[Ru+2])cc1Br 0.000

#7 Cc1cc(N=Cc2cccc[n]2->[Ru+2])ncc1Br 0.000

#8 Cc1cc(N=Cc2cccc[n]2->[Ru+2])ncc1Br 0.000

#8 Cc1cc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)ncc1Br 0.000

#9 Cc1cc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)ncc1Br 0.000

#9 Cc1cc(N=C[c]23->[Ru+2]<-[n]2cccc3)ncc1Br 0.000

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

#10 Cc1cc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]2cc1Br 0.000

#11 Cc1cc(N=Cc2ccccn2)[n](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1Br 0.000

#11 Cc1cc([N](->[Ru+2])=Cc2ccccn2)ncc1Br 0.000

#12 Cc1cc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)ncc1Br 0.000

#12 Cc1cc2N=Cc3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]2cc1Br 0.000

#13 Cc1cc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)ncc1Br 0.000

#13 Cc1cc(N=CC2=C[CH]3[Ru+2][CH]3C=N2)ncc1Br 0.000

#14 Cc1cc(N=CC2=C[CH]3[Ru+2][CH]3C=N2)ncc1Br 0.000

#14 Cc1cc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)ncc1Br 0.000

#15 Cc1cc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)ncc1Br 0.000

#15 Cc1cc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)ncc1Br 0.000

#16 Cc1c(Br)cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]21)<-[cH]34 0.000

#16 Cc1cc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)ncc1Br 0.000

#17 Cc1c(Br)cnc(N=Cc2ccccn2)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#17 Cc1c(Br)cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]21)<-[cH]34 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4cc(C)c(Br)cn4)[cH]->23)c1 0.000

#18 Cc1c(Br)cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]21)<-[cH]4cn3 0.000

#19 Cc1c(Br)cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]21)<-[cH]4cn3 0.000

#19 Cc1cc(N=Cc2cc[cH](->[Ru+2])cn2)ncc1Br 0.000

#20 Cc1cc(N=Cc2nccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)ncc1Br 0.000

#20 Cc1cc(N=Cc2nccc[cH]2->[Ru+2])ncc1Br 0.000

#21 Cc1cc(N=Cc2ncc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)ncc1Br 0.000

#21 Cc1c(Br)cnc(N=Cc2ccccn2)[cH]1->[Ru+2] 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4cc(C)c(Br)cn4)c[cH]->23)c1 0.000

#22 Cc1cc(N=Cc2c[cH](->[Ru+2])ccn2)ncc1Br 0.000

#23 Cc1cc(N=Cc2cc[cH](->[Ru+2])cn2)ncc1Br 0.000

#24 Cc1cc(N=Cc2nccc[cH]2->[Ru+2])ncc1Br 0.000

#25 Cc1cc(N=Cc2c[cH](->[Ru+2])ccn2)ncc1Br 0.000

Sequential multi-lig (v2) — 241 candidates

Pred: {"N": 4}