Compare #804 — BiometalDB

{"N": 6, "S": 1}

Ground Truth

0.500

Single-lig

0.583

Sequential

+0.083

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"S": 2}

#2 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C4[S][Ru+]<-[S]=4)CC3)CCC[C@]21C 0.636

#3 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[S][Ru+])CC3)CCC[C@]21C 0.109

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

#5 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.001

#6 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#7 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CC[N](->[Ru+2])(C(=S)[S-])CC3)CCC[C@]21C 0.000

#8 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2](<-[n]5cccc6ccc7cccnc7c65)<-[N](C(... 0.000

#9 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2]4(<-[n]5cccc6ccc7cccnc7c65)<-[n]5c... 0.000

#10 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=[O]->[Ru+2])N3CCN(C(=S)[S-])CC3)CCC[C@]21C 0.000

#11 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2]<-[N](C(=S)[S-])(CC3)CC4)CCC[C@]21... 0.000

#12 CC(C)c1cc2c([cH]3->[Ru+2](<-[cH]13)<-[n]1cccc3ccc4cccnc4c31)[C@@]1(C)CCC[C@@](C)... 0.000

#13 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#14 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#16 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#17 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1cccnc21 0.000

#18 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#19 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#20 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#21 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#22 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#23 CC(C)c1ccc2c([cH]1->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)CCC1[C@](C)(C(=O)N3CC... 0.000

#24 CC(C)c1ccc2c([cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)CCC1[C@](C)(C(=O)N3CC... 0.000

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

#26 CC(C)c1cc2c([cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c1)[C@@]1(C)CCC[C@@](C... 0.000

#27 CC(C)c1cc2c([cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]13)[C@@]1(C)CCC[C@@](C... 0.000

#28 CC(C)c1cc2c(c[cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)[C@@]1(C)CCC[C@@](C)(... 0.000

#29 CC(C)c1cc2c([cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]13)[C@@]1(C)CCC[C@@]... 0.000

Sequential multi-lig (v2) — 252 candidates

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