Compare #386 — BiometalDB

{"O": 1, "N": 4, "P": 2}

Ground Truth

0.600

Single-lig

0.600

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2, "O": 1}

#2 C1c2sc3ccccc3[n]2->[Ru+2]2[O]C(=N[N]->2=1)c1ccccn1 0.023

#3 C1=N\N=C2/[O][Ru+2](<-[n]3ccccc32)<-[n]2c/1sc1ccccc12 0.003

#4 [O-]/C(=N\[N]1=C/c2sc3ccccc3[n]2->[Ru+3]<-1)c1ccccn1 0.000

#5 [O-]C1c2cccc[n]2->[Ru+3]<-[N]=1/N=C\c1nc2ccccc2s1 0.000

#6 [O-]/C(=N\[N](->[Ru+3])=C/c1nc2ccccc2s1)c1ccccn1 0.000

#7 [Ru+3]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#8 [Ru+3]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#9 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+3]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#10 c1ccc(P2c3cc[cH]4->[Ru+3](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#11 [O-]/C1=N\N=C/c2sc3ccccc3[n]2->[Ru+3]2<-[cH]3cnc1c[cH]->23 0.000

#12 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+3]243 0.000

#13 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)c2)... 0.000

#14 [O-]/C(=N\N=C/c1sc2c[cH]3->[Ru+3]4<-[cH]3cc2[n]->41)c1ccccn1 0.000

#15 [O-]/C(=N\N=C/c1nc2ccccc2s1)c1cccc[n]1->[Ru+3]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[... 0.000

#16 [O-]/C(=N\N=C/c1nc2cc[cH](->[Ru+3])cc2s1)c1ccccn1 0.000

#17 [O-]/C(=N\N=C/c1nc2c[cH](->[Ru+3])ccc2s1)c1ccccn1 0.000

#18 [O-]/C1=N\N=C/c2nc3ccc[cH](->[Ru+3]4<-[cH]5ccnc1[cH]->45)c3s2 0.000

#19 [O-]/C1=N\N=C/c2nc3cc[cH]4->[Ru+3](<-[cH]5ccc1nc5)<-[cH]4c3s2 0.000

#20 [O-]/C1=N\N=C/c2nc3c(ccc[cH]3->[Ru+3]3<-[cH]4cnc1c[cH]->34)s2 0.000

#21 [O-]/C1=N\N=C/c2nc3cc[cH](->[Ru+3]4<-[cH]5ccnc1[cH]->45)cc3s2 0.000

#22 [O-]/C(=N\N=C/c1nc2ccccc2s1)c1ncc[cH]2->[Ru+3](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)... 0.000

#23 [O-]/C1=N\N=C/c2nc3cc[cH]4->[Ru+3](<-[cH]5ccnc1c5)<-[cH]4c3s2 0.000

#24 [O-]/C1=N\N=C/c2nc3cc[cH](->[Ru+3]4<-[cH]5cnc1c[cH]->45)cc3s2 0.000

#25 [O-]/C(=N\N=C/c1nc2c(cc[cH]3->[Ru+3](<-[cH]4cccc(P(c5ccccc5)c5ccccc5)c4)<-[cH]23... 0.000

#26 [O-]/C(=N\N=C/c1nc2c(cc[cH]3->[Ru+3](<-[cH]4ccc(P(c5ccccc5)c5ccccc5)cc4)<-[cH]23... 0.000

#27 [O-]/C(=N\N=C/c1nc2ccc[cH](->[Ru+3]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)c2s... 0.000

#28 [O-]/C1=N\N=C/c2nc3c[cH]4->[Ru+3](<-[cH]5cccnc51)<-[cH]4cc3s2 0.000

#29 [O-]/C(=N\N=C/c1nc2c(ccc[cH]2->[Ru+3]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)s... 0.000

#30 [O-]/C(=N\N=C/c1nc2ccccc2s1)c1nccc[cH]1->[Ru+3]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c... 0.000

#31 [O-]/C(=N\N=C/c1nc2c(s1)C=C[CH]1[CH]2[Ru+3]12[CH]1C=CC(P(c3ccccc3)c3ccccc3)=C[CH... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"O": 3, "N": 3, "P": 3}