Compare #648 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.600

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.995

#3 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+2]1<-[n]2cccc3ccc4ccc[n]->1c4c32 0.448

#4 Cc1n2CC[OH]->[Ru+2]<-[n]1cc2[N+](=O)[O-] 0.044

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

#6 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.011

#7 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.006

#8 Cc1n(CCO)c2[N+](=O)[O][Ru+](<-[n]1c2)<-[n]1cccc2ccc3cccnc3c21 0.001

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

#10 Cc1ncc([N+](=O)[O-])n1CC[OH]->[Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1cc... 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 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#17 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 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 c1ccc(P2CCCCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]4c3)cc1 0.000

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

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

#27 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c2)c2c... 0.000

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

#29 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)c2c... 0.000

#30 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3c2)c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 5, "P": 4}