Compare #647 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.600

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.998

#3 Cc1n2CC[OH]->[Ru+2]<-[n]1cc2[N+](=O)[O-] 0.047

#4 [Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.018

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

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

#7 c1ccc(-c2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

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

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

#10 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH]->12 0.000

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

#12 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

#13 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#14 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[n]2ccccc2-c2ccccn2)c2ccccc... 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

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

#17 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#18 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]34)cc1 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 c1ccc(P(CCCCP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2cccc... 0.000

#27 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c2)c2cc... 0.000

#28 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c2)c2cc... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 7, "P": 2}