Compare #710 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.778

Sequential

+0.444

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"S": 1}

#2 [Ru+][S]c1ncccn1 0.527

#3 [Ru+2]<-[P](/C=C/P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.387

#4 C(=C/[P](->[Ru+2]<-[n]1ccccc1-c1ccccn1)(c1ccccc1)c1ccccc1)/P(c1ccccc1)c1ccccc1 0.046

#5 [Ru+2]<-[SH-]c1ncccn1 0.013

#6 c1cnc2[SH-]->[Ru+2]<-[n]2c1 0.009

#7 [S-]c1nccc[n]1->[Ru+2] 0.002

#8 C(=C/P(c1ccccc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32)/P(c1ccccc1)c1ccccc1 0.000

#9 [S-]c1nccc[n]1->[Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

#10 C(=C/P(c1ccccc1)c1ccc[cH]2->[Ru+2]<-[cH]12)/P(c1ccccc1)c1ccccc1 0.000

#11 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#12 C(=C/P(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1-c1ccccn1)/P(c1ccccc1)c1... 0.000

#13 C(=C/P(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[n]1ccccc1-c1ccccn1)/P(c1ccccc1)c1... 0.000

#14 [S-]c1nccc[n]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH]->12 0.000

#15 [S-]c1nc[cH](->[Ru+2])cn1 0.000

#16 C(=C/P1c2cccc[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23)/P(c1ccccc1)c1ccccc1 0.000

#17 C1=C\P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3ccc(P/1c1ccccc1)c[cH]->23 0.000

#18 C(=C/P1c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c2)/P(c1ccccc1)c1ccccc1 0.000

#19 C(=C/P1c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c2)/P(c1ccccc1)c1ccccc1 0.000

#20 C1=C\P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc(P/1c1ccccc1)cc4)<-[cH]23 0.000

#21 C(=C/P1c2cc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)cc2)/P(c1ccccc1)c1ccccc1 0.000

#22 C1=C\P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc(P/1c1ccccc1)cc4)<-[cH]3c2 0.000

#23 C(=C/P(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]12)/P(c1ccccc1... 0.000

#24 C(=C/P(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]2c1)/P(c1ccccc1... 0.000

#25 C(=C/P(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]12)/P(c1ccccc1... 0.000

#26 C(=C/P(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c1)/P(c1ccccc1... 0.000

#27 C(=C/P(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]12)/P(c1ccccc1)c... 0.000

#28 C(=C/P(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]2c1)/P(c1ccccc1)c... 0.000

#29 [S-]c1nc[cH](->[Ru+2]2<-[cH]3cccc(P(/C=C\P(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->23)c... 0.000

#30 [S-]c1nc[cH](->[Ru+2]2<-[cH]3ccc(P(/C=C\P(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->23)c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"P": 3, "S": 2, "N": 4}