Compare #848 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 c1ccc([P](->[Ru+2]<-[NH2]Cc2ccccn2)(c2ccccc2)c2ccccc2)cc1 0.016

#3 [Ru+2]<-[NH2]Cc1ccccn1 0.004

#4 NCc1cccc[n]1->[Ru+2] 0.000

#5 NC[c]12->[Ru+2]<-[n]1cccc2 0.000

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

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1CN 0.000

#8 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#9 NCc1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#10 NCc1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#11 NCc1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)<-[cH]12 0.000

#13 NCc1cccc[n]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[cH]->12 0.000

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

#15 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

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

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

#18 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(CN)nc3)<-[cH]12 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(CN)c3)<-[cH]12 0.000

#21 NCc1c[cH]2->[Ru+2](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)<-[cH]2cn1 0.000

#22 NCc1c[cH]2->[Ru+2](<-[cH]3cccc(P(c4ccccc4)c4ccccc4)c3)<-[cH]2cn1 0.000

#23 NCc1cc[cH](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH]->23)cn1 0.000

#24 NCc1c[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4)cc3)<-[cH]2cn1 0.000

#25 NCc1ncc[cH]2->[Ru+2](<-[cH]3cccc(P(c4ccccc4)c4ccccc4)c3)<-[cH]12 0.000

#26 NCc1c[cH](->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)ccn1 0.000

#27 NCc1ncc[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4)cc3)<-[cH]12 0.000

#28 NCc1nccc[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 4, "P": 1}