Compare #805 — BiometalDB

{"N": 5, "S": 1}

Ground Truth

0.500

Single-lig

0.500

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"S": 1, "N": 1}

#2 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[S][Ru+]<-[n]4cccc5cc(N)c6cccnc6c54)... 0.016

#3 Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.012

#4 c1cnc2c(c1)cc([NH2]->[Ru+2]<-[NH2]c1cc3cccnc3c3ncccc13)c1cccnc12 0.004

#5 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[SH-]->[Ru+2])CC3)CCC[C@]21C 0.001

#6 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C4=[S]->[Ru+2]<-[SH-]4)CC3)CCC[C@]21C 0.001

#7 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2]5(<-[n]6cccc7cc(N)c8ccc[n]->5c8c76... 0.001

#8 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CC[N](C(=S)[S-])(->[Ru+2]4(<-[n]5cccc6c(N)cc7... 0.000

#9 Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.000

#10 Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23 0.000

#11 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2]4(<-[n]5cccc6c(N)cc7cccnc7c65)<-[n... 0.000

#12 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2](<-[n]5cccc6cc(N)c7cccnc7c65)<-[N]... 0.000

#13 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2]4(<-[n]5cccc6cc(N)c7cccnc7c65)<-[n... 0.000

#14 Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c(N)cc4cccnc4c32)c2ncccc12 0.000

#15 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2]4<-[n]5cccc6cc(N)c7ccc[n]->4c7c65)... 0.000

#16 Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#17 Nc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24 0.000

#18 Nc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#19 Nc1cc2cccnc2c2ncc[cH](->[Ru+2])c12 0.000

#20 Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c(N)cc4[cH]->23)c2ncccc12 0.000

#21 Nc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c(N)cc5[cH]->34)cnc2c2ncccc12 0.000

#22 CC(C)c1cc2c([cH](->[Ru+2])c1)[C@@]1(C)CCC[C@@](C)(C(=O)N3CCN(C(=S)[S-])CC3)C1CC2 0.000

#23 Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c(N)cc5[cH]->34)cc12 0.000

#24 Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(N)c5[cH]->34)c12 0.000

#25 Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(N)c5[cH]->34)cc12 0.000

#26 CC(C)c1ccc2c([cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5c(N)cc4[cH]->13)CCC1[C@](C)(C(=O)N... 0.000

#27 CC(C)c1cc2c([cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(N)c5[cH]->34)c1)[C@@]1(C)CCC[C@@... 0.000

#28 CC(C)c1cc2c(c[cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5cc(N)c4[cH]->13)[C@@]1(C)CCC[C@@](... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"S": 6, "N": 6}