Compare #712 — BiometalDB

{"N": 4}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 C1=N[N]2=Cc3ccc4ccccc4[n]3->[Ru+2]<-2<-[n]2c1ccc1ccccc12 0.006

#3 [Ru+2]<-[N](=C\c1ccc2ccccc2n1)/N=C/c1ccc2ccccc2n1 0.001

#4 C(=N\N=C\c1ccc2c(n1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)/c1ccc2ccccc2n1 0.000

#5 C1=N/N=C/c2ccc3ccccc3[n]2->[Ru+2]2<-[cH]3cc4ccc/1nc4c[cH]->23 0.000

#6 C1=C[CH]2[CH]3c4ccc(nc41)/C=N/N=C/c1ccc4c(n1)C=C[CH]1[CH]4[Ru+2]213 0.000

#7 [Ru+2]<-[cH]1cc2ccccc2nc1/C=N/N=C/c1ccc2ccccc2n1 0.000

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4ccc(/C=N/N=C/c5ccc6ccccc6n5)nc43)<-[cH]12 0.000

#9 [Ru+2]<-[cH]1ccc2nc(/C=N/N=C/c3ccc4ccccc4n3)ccc2c1 0.000

#10 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(/C=N/N=C/c5ccc6ccccc6n5)ccc4[cH]->23)c1 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4ccc(/C=N/N=C/c5ccc6ccccc6n5)nc4[cH]->23)c1 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(/C=N/N=C/c4ccc5ccccc5n4)nc4ccccc4[cH]->23)c1 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(/C=N/N=C/c5ccc6ccccc6n5)ccc4c3)<-[cH]12 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(/C=N/N=C/c3ccc4ccccc4n3)nc3ccccc3[cH]->12 0.000

#15 C1=N/N=C/c2nc3ccccc3[cH]3->[Ru+2](<-[cH]4cc5ccccc5nc4/1)<-[cH]23 0.000

#16 C1=N/N=C/c2ccc3c(cc[cH]4->[Ru+2](<-[cH]5cccc6nc/1ccc65)<-[cH]34)n2 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3ccc(/C=N/N=C/c4ccc5ccccc5n4)nc3[cH]->12 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4ccccc4nc3/C=N/N=C/c3ccc4ccccc4n3)<-[cH]12 0.000

#19 C1=N/N=C/c2ccc3ccc[cH](->[Ru+2]4<-[cH]5cc6ccc/1nc6c[cH]->45)c3n2 0.000

#20 C(=N\N=C\c1c[cH]2->[Ru+2]3<-[cH]4ccc2c(n1)[cH]->34)/c1ccc2ccccc2n1 0.000

#21 C1=N/N=C/c2ccc3cc[cH]4->[Ru+2](<-[cH]5ccc6ccc/1nc6c5)<-[cH]4c3n2 0.000

#22 C1=N/N=C/c2nc3ccccc3c[cH]2->[Ru+2]2<-[cH]3ccc4ccc/1nc4[cH]->23 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3ccc(/C=N/N=C/c4ccc5ccccc5n4)nc3c[cH]->12 0.000

#24 C1=N/N=C/c2nc3ccccc3c[cH]2->[Ru+2]2<-[cH]3ccc4nc/1ccc4[cH]->23 0.000

#25 C(=N\N=C\c1nc2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43)/c1ccc2ccccc2n1 0.000

#26 C(=N\N=C\c1nc2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3)/c1ccc2ccccc2n1 0.000

#27 C1=N/N=C/c2ccc3c[cH]4->[Ru+2](<-[cH]5ccc6nc/1ccc6c5)<-[cH]4cc3n2 0.000

#28 C1=N/N=C/c2ccc3c[cH]4->[Ru+2](<-[cH]5ccc6ccc/1nc6c5)<-[cH]4cc3n2 0.000

#29 C(=N\N=C\c1c[cH]2->[Ru+2]3<-[cH]4cc(n1)c2c[cH]->34)/c1ccc2ccccc2n1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 4}