Compare #620 — BiometalDB

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

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2cc[n]3->[Ru+2]<-[n]4ccc(COC(=O)CCCC[C@H... 0.729

#3 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.018

#4 O=C1CCCC[C@@H]2[C@H]3[C@H]4C[S]2->[Ru+2]2(<-[NH]3C(=O)N4)<-[NH]3C(=O)N[C@@H]4C[S... 0.016

#5 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2]<-[NH]2C(=O)N[C@@H]3[C@H]2CS[C@@... 0.000

#6 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc(COC(=O)CCCC[C@H]4SC[C@H]5NC(... 0.000

#7 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc4COC(=O)CCCC[C@@H]5[C@@H]6NC(... 0.000

#8 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#9 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#10 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2cc[n]3->[Ru+2]<-[O]=C4N[C@@H]5[C@@H](CS... 0.000

#11 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)[O]2Cc3ccnc(-c4cc(COC(CCCC[C@H]5SC[C@H]6NC(... 0.000

#12 [Ru+2]<-[cH]1cc[cH-]c1 0.000

#13 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc(COC(=O)CCCC[C@H]4SC[C@H]5NC(... 0.000

#14 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#15 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc(COC(=O)CCCC[C@H]4SC[C@H]5NC(... 0.000

#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#17 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#18 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#19 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc[cH-]4)<-[cH]23)cc1 0.000

#20 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cc[cH-]c4)<-[cH]3c2)cc1 0.000

#21 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4c[cH-]c[cH]->34)cc2)cc1 0.000

#22 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc(COC(=O)CCCC[C@H]4SC[C@H]5NC(... 0.000

#23 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3cc(COC(=O)CCCC[C@H]4SC[C@H]5NC(... 0.000

#24 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2]2(<-[cH]3cc[cH-]c3)<-[cH]3cnc(-c... 0.000

#25 O=C1N[C@@H]2[C@@H](CS[C@@H]2CCCCC(=O)OCc2ccnc(-c3nccc(COC(=O)CCCC[C@H]4SC[C@H]5N... 0.000

#26 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2]2(<-[cH]3ccc(P(c4ccccc4)c4cccc[c... 0.000

#27 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2]2(<-[cH]3cccc(P(c4ccccc4)c4ccc[c... 0.000

#28 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2](<-[cH]2cc[cH-]c2)(<-[cH]2cccc(P... 0.000

#29 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(=O)[NH]3->[Ru+2]2(<-[cH]3ccc(P(c4ccccc4)c4cc[cH]... 0.000

Sequential multi-lig (v2) — 252 candidates

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