Compare #342 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.556

Sequential

+0.356

Δ Sequential

Single-ligand (v1) — 327 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CCCC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.960

#2 O=C([O][Ru+])c1ccccc1O 0.800

#2 O=C([O][Ru+]1<-[n]2ccccc2-c2cccc[n]->12)c1ccccc1O 0.240

#2 O=C([O][Ru+]12(<-[n]3ccccc3-c3cccc[n]->13)<-[P](CCCC[P]->2(c1ccccc1)c1ccccc1)(c1... 0.700

#3 O=C([O][Ru+]1<-[n]2ccccc2-c2cccc[n]->12)c1ccccc1O 0.280

#3 Oc1ccccc1C1[O][Ru+]<-[O]=1 0.070

#3 O=C([O][Ru+]12<-[cH]3ccnc(-c4cccc[n]->14)[cH]->23)c1ccccc1O 0.000

#3 O=C([O][Ru+]1(<-[n]2ccccc2-c2cccc[n]->12)<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1... 0.000

#4 [Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.020

#4 O=C([O-]->[Ru+2])c1ccccc1O 0.000

#4 O=C([O][Ru+]<-[n]1ccccc1-c1ccccn1)c1ccccc1O 0.000

#4 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC=C([CH]12)P(CCCCP(c1ccccc1)... 0.000

#5 O=C([O][Ru+]<-[n]1ccccc1-c1ccccn1)c1ccccc1O 0.001

#5 O=C([O-])c1ccccc1[OH]->[Ru+2] 0.000

#5 O=C([O][Ru+]1[CH]2C=NC(c3ccccn3)=C[CH]21)c1ccccc1O 0.000

#5 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=C(P(CCCCP(c5ccccc5)c5ccccc5)c... 0.000

#6 O=C([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1O 0.000

#6 O=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1O 0.000

#6 O=C([O][Ru+]1<-[cH]2ccnc(-c3ccccn3)[cH]->12)c1ccccc1O 0.000

#6 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC=C([CH]12)P(c1ccccc1)CCCCP(... 0.000

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

#7 O=C([O-])c1c(O)cc[cH]2->[Ru+2]<-[cH]12 0.000

#7 O=C([O][Ru+]12<-[cH]3cnc(-c4cccc[n]->14)c[cH]->23)c1ccccc1O 0.000

#7 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC(=C[CH]12)P(CCCCP(c1ccccc1)... 0.000

#8 O=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)cc1O 0.000

#8 O=C([O-])c1c(O)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#8 O=C([O][Ru+]1<-[cH]2cnc(-c3ccccn3)c[cH]->12)c1ccccc1O 0.000

#8 O=C([O][Ru+]1234(<-[cH]5cc(P(CCCCP(c6ccccc6)c6ccccc6)c6ccccc6)[cH]->1[cH]->2[cH]... 0.000

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

#9 O=C([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1O 0.000

#9 O=C([O][Ru+]<-[cH]1cccnc1-c1ccccn1)c1ccccc1O 0.000

#9 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCCCP(c4ccccc4)c4ccc[cH]->1[cH]->24)c1ccccc1)<-[n... 0.000

#10 O=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]2c1O 0.000

#10 O=C([O-])C1=C(O)C=C[CH]2[Ru+2][CH]12 0.000

#10 O=C([O][Ru]12<-[cH]3cnc(-c4ccccn4)[cH]->1[cH]->23)c1ccccc1O 0.000

#10 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCCCP(c4ccccc4)c4ccccc4)c4ccc[cH]->1[cH]->24)<-[n... 0.000

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

#11 O=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1O)[cH]->32 0.000

#11 O=C([O][Ru+]<-[cH]1ccc(-c2ccccn2)nc1)c1ccccc1O 0.000

#11 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC(=C[CH]12)P(c1ccccc1)CCCCP(... 0.000

#12 O=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c1O 0.000

#12 O=C([O-])C1=C(O)[CH]2[Ru+2][CH]2C=C1 0.000

#12 O=C([O][Ru+]12<-[cH]3cccnc3-c3ncc[cH]->1[cH]->23)c1ccccc1O 0.000

#12 O=C([O][Ru+]12(<-[n]3ccccc3-c3cccc[n]->13)[CH]1C=CC=C(P(CCCCP(c3ccccc3)c3ccccc3)... 0.000

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

#13 O=C([O-])c1c(O)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#13 O=C([O][Ru+]<-[cH]1ccnc(-c2ccccn2)c1)c1ccccc1O 0.000

#13 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC(=C[CH]12)P(CCCCP(c1ccccc1)... 0.000

#14 O=C([O-])c1c[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)ccc1O 0.000

#14 O=C([O-])C1=C(O)[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#14 O=C([O][Ru+]12<-[cH]3cccnc3-c3c[cH]->1[cH]->2cn3)c1ccccc1O 0.000

#14 O=C([O][Ru+]12(<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->13)<-[n]1ccc... 0.000

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

#15 [O-]C(=[O]->[Ru+2])c1ccccc1O 0.000

#15 O=C([O][Ru+]12<-[cH]3ccc(-c4ncc[cH]->1[cH]->24)nc3)c1ccccc1O 0.000

#15 O=C([O][Ru+]12(<-[n]3ccccc3-c3cccc[n]->13)[CH]1C=CC(P(CCCCP(c3ccccc3)c3ccccc3)c3... 0.000

#16 O=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccccc3P(CCCCP(c3ccccc3)c3ccccc3)c3ccccc3)<-[cH... 0.000

#16 O=C([O-])c1cc[cH](->[Ru+2])cc1O 0.000

#16 O=C([O][Ru+]12<-[cH]3ccnc(-c4ncc[cH]->1[cH]->24)c3)c1ccccc1O 0.000

#16 O=C([O][Ru]123(<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)[cH]->1[cH]->24)<-[... 0.000

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

#17 O=C([O-])c1c[cH](->[Ru+2])ccc1O 0.000

#17 O=C([O][Ru+]12<-[cH]3ccc(-c4c[cH]->1[cH]->2cn4)nc3)c1ccccc1O 0.000

#17 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCCCP(c4ccccc4)c4cc[cH]->1[cH]->2c4)c1ccccc1)<-[n... 0.000

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

#18 O=C([O-])c1ccc[cH](->[Ru+2])c1O 0.000

#18 O=C([O][Ru+]12<-[cH]3ccnc(-c4c[cH]->1[cH]->2cn4)c3)c1ccccc1O 0.000

#18 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCCCP(c4ccccc4)c4ccccc4)c4cc[cH]->1[cH]->2c4)<-[n... 0.000

#19 O=C([O-])c1c(O)cc[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]12 0.000

#19 O=C([O-])c1c(O)ccc[cH]1->[Ru+2] 0.000

#19 O=C([O][Ru+]123(<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccc[cH]->1[cH]->25)c1ccccc1)cc4)<-... 0.000

#20 O=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)cc3)<-[... 0.000

#20 O=C([O][Ru+]123(<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccc[cH]->1[cH]->25)cc4)<-... 0.000

#21 O=C([O-])c1c[cH]2->[Ru+2](<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)c3)<-[c... 0.000

#21 O=C([O][Ru+]1234(<-[n]5ccccc5-c5cccc[n]->15)[CH]1C=CC(=C[CH]12)P(c1ccccc1)CCCCP(... 0.000

#22 O=C([O-])c1c(O)cc[cH]2->[Ru+2](<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)c3... 0.000

#22 O=C([O][Ru+]1(<-[cH]2ccccc2P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)<-[n]2ccccc2-c2ccc... 0.000

#23 O=C([O-])c1c(O)ccc[cH]1->[Ru+2]1<-[cH]2ccc(P(CCCCP(c3ccccc3)c3ccccc3)c3ccccc3)c[... 0.000

#23 O=C([O][Ru+]123(<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccc[cH]->1[cH]->25)c1ccccc1)c4)<-... 0.000

#24 O=C([O-])c1c(O)cc[cH]2->[Ru+2](<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)cc3... 0.000

#24 O=C([O][Ru+]123(<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccc[cH]->1[cH]->25)c4)<-... 0.000

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

#25 O=C([O][Ru+]12(<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->13)<-[n]1ccc... 0.000

#26 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]23)c2cc... 0.000

#26 O=C([O][Ru+]123(<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5cc[cH]->1[cH]->2c5)cc4)<-... 0.000

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

#27 O=C([O][Ru+]123(<-[cH]4ccc(P(CCCCP(c5ccccc5)c5cc[cH]->1[cH]->2c5)c1ccccc1)cc4)<-... 0.000

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

#28 O=C([O][Ru]123(<-[cH]4cc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)c[cH]->1[cH]->24)<-[... 0.000

#29 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc2)c2cc... 0.000

#29 O=C([O][Ru+]123(<-[cH]4cccc(P(CCCCP(c5ccccc5)c5cc[cH]->1[cH]->2c5)c1ccccc1)c4)<-... 0.000

#30 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]23)c2cc... 0.000

#30 O=C([O][Ru+]123(<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5cc[cH]->1[cH]->2c5)c4)<-... 0.000

#31 O=C([O][Ru+]1(<-[cH]2ccc(P(CCCCP(c3ccccc3)c3ccccc3)c3ccccc3)cc2)<-[n]2ccccc2-c2c... 0.000

#32 O=C([O][Ru+]1(<-[cH]2cccc(P(CCCCP(c3ccccc3)c3ccccc3)c3ccccc3)c2)<-[n]2ccccc2-c2c... 0.000

Sequential multi-lig (v2) — 327 candidates

Pred: {"O": 3, "N": 4, "P": 2}