Compare #645 — BiometalDB

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

Ground Truth

0.167

Single-lig

0.545

Sequential

+0.379

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cc([N+](=O)[O-])n(CCO)c1C 0.667

#3 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c... 0.071

#4 Cc1n2CC[OH]->[Ru+2]<-[n]1cc2[N+](=O)[O-] 0.042

#5 [Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.014

#6 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cc([N+](=O)[O-])n(CCO)c2C)c1 0.000

#7 Cc1ncc([N+](=O)[O-]->[Ru+2])n1CCO 0.000

#8 Cc1ncc([N+](=O)[O-])n1CC[OH]->[Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1cc... 0.000

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[P](CCCCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c... 0.000

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+][O][N+](=O)c2cnc(C)n2CCO)c1 0.000

#11 c1ccc(P(CCCCP(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c2ccccc2)cc1 0.000

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

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

#14 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)c2ccccc2)cc1 0.000

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

#16 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#17 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)c[c... 0.000

#18 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]34)cc1 0.000

#19 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]34)cc1 0.000

#20 c1ccc(P(CCCCP2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)c2ccccc2)cc1 0.000

#21 c1ccc(P(CCCCP2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)c2ccccc2)cc1 0.000

#22 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#23 c1ccc(P(CCCCP2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)c2ccccc2)cc1 0.000

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

#25 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)CCCCP(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#26 C1=C[CH]2[CH]3C=C1P(c1ccccc1)CCCCP(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#27 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)[cH... 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)c[cH... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)[... 0.000

#30 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)c[... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 8, "P": 2}