Compare #646 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.000

Sequential

-0.200

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 COc1cc[n]2->[Ru+2]<-[n]3ccc(CO)cc3-c2c1 0.999

#3 Cc1n2CC[OH]->[Ru+2]<-[n]1cc2[N+](=O)[O-] 0.026

#4 [Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.017

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

#6 COc1ccnc(-c2cc(C[OH]->[Ru+2])ccn2)c1 0.000

#7 COc1ccnc(-c2cc(C[OH]->[Ru+2]<-[n]3cc([N+](=O)[O-])n(CCO)c3C)ccn2)c1 0.000

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

#9 COc1ccnc(-c2cc(CO)cc[n]2->[Ru+]2[O][N+](=O)c3c[n]->2c(C)n3CCO)c1 0.000

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

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

#12 COc1cc[n](->[Ru+2]<-[OH]CCn2c([N+](=O)[O-])cnc2C)c(-c2cc(CO)ccn2)c1 0.000

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

#14 COc1ccnc(-c2cc(CO)ccn2)[cH]1->[Ru+2] 0.000

#15 COc1ccnc(-c2cc(CO)[cH](->[Ru+2])cn2)c1 0.000

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

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

#18 COc1ccnc(-c2nccc(CO)[cH]2->[Ru+2])c1 0.000

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

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

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

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

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

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

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

#26 COc1ccnc(-c2cc(CO)ccn2)[cH]1->[Ru+2]1<-[cH]2ccc(P(CCCCP(c3ccccc3)c3ccccc3)c3cccc... 0.000

#27 COc1ccnc(-c2cc(CO)[cH](->[Ru+2]3<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)[... 0.000

#28 COc1ccnc(-c2cc(CO)[cH](->[Ru+2]3<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)c[... 0.000

#29 COc1ccnc(-c2nccc(CO)[cH]2->[Ru+2]2<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4... 0.000

#30 COc1ccnc(-c2nccc(CO)[cH]2->[Ru+2]2<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 8}