Compare #727 — BiometalDB

{"N": 3}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1c(N/N=C\c2c3ccccc3cc3ccccc23)sc2ccccc21 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(N/N=C\c2c3ccccc3cc3ccccc23)sc2ccccc2... 0.000

#4 C1=C[CH]2[Ru+2][CH]2c2sc(N/N=C\c3c4ccccc4cc4ccccc34)nc21 0.000

#5 C1=N\Nc2sc3ccccc3[n]2->[Ru+2]2<-[cH]3ccc4cc5ccccc5c/1c4[cH]->23 0.000

#6 C(=N/Nc1nc2ccccc2s1)/c1c2ccccc2cc2cc[cH]3->[Ru+2]<-[cH]3c12 0.000

#7 C(=N/Nc1nc2c[cH]3->[Ru+]4<-[cH](c2s1)[cH]->43)/c1c2ccccc2cc2ccccc12 0.000

#8 C(=N/Nc1nc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)s1)/c1c2ccccc2cc2ccccc12 0.000

#9 C(=N/Nc1nc2c(s1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)/c1c2ccccc2cc2ccccc12 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c4ccccc4c(/C=N\Nc4nc5ccccc5s4)c4ccccc43)<-[cH]... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(/C=N\Nc5nc6ccccc6s5)c5ccccc5cc43)<-[cH]... 0.000

#12 C(=N/Nc1nc2ccccc2s1)/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34 0.000

#13 C(=N/Nc1nc2ccccc2s1)/c1c2c3ccc[cH]2->[Ru+2]2<-[cH]4ccc(c3)c1[cH]->24 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(/C=N\Nc5nc6ccccc6s5)c5ccccc5cc4[cH]->23)... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(/C=N\Nc5nc6ccccc6s5)c5ccccc5cc4c3)<-[cH]... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc(N/N=C\c5c6ccccc6cc6ccccc56)sc43)<-[cH]... 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(/C=N\Nc4nc5ccccc5s4)c4ccccc4cc3[cH]->12 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4cc5ccccc5c(/C=N\Nc5nc6ccccc6s5)c4c[cH]->23)... 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(N/N=C\c5c6ccccc6cc6ccccc56)sc4[cH]->23)... 0.000

#20 [Ru+2]<-[cH]1cccc2cc3ccccc3c(/C=N\Nc3nc4ccccc4s3)c21 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3cc4ccccc4c(/C=N\Nc4nc5ccccc5s4)c3[cH]->12 0.000

#22 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cccc6c/1c1ccccc1cc65)<-[cH]4c3s2 0.000

#23 C(=N/Nc1nc2ccccc2s1)/c1c2c[cH]3->[Ru+2]4<-[cH]5cccc(cc2c[cH]->43)c15 0.000

#24 C1=N\Nc2nc3c(ccc[cH]3->[Ru+2]3<-[cH]4ccc5c/1c1ccccc1cc5[cH]->34)s2 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc(N/N=C\c4c5ccccc5cc5ccccc45)sc3c[cH]->12 0.000

#26 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5ccc6c/1c1ccccc1cc6c5)<-[cH]4c3s2 0.000

#27 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5ccc6cc7ccccc7c/1c6c5)<-[cH]4c3s2 0.000

#28 C(=N/Nc1nc2ccccc2s1)/c1c2cc[cH]3->[Ru+2]4<-[cH]5cc(cc2c3)c1c[cH]->45 0.000

#29 [Ru+2]<-[cH]1cccc2nc(N/N=C\c3c4ccccc4cc4ccccc34)sc21 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 2}