Compare #33 — BiometalDB

{"N": 2, "P": 1, "O": 3}

Ground Truth

0.000

Single-lig

0.444

Sequential

+0.444

Δ Sequential

Single-ligand (v1) — 210 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.985

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990

#2 c1ccc2c(c1)[O]1->[Ru+2]345(<-[O](CC[O]->3CC1)CC[O]->4CC[O]->52)<-[P]12CN3CN(CN(C... 0.590

#3 c1ccc2c(c1)[O]1->[Ru+2]345<-[O](CC[O]->3CC1)CC[O]->4CC[O]->52 0.635

#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020

#3 c1ccc2c(c1)[O]1->[Ru+2]34(<-[O](CCOCC[O]->3CC[O]->42)CC1)<-[P]12CN3CN(CN(C3)C1)C... 0.470

#4 c1ccc2c(c1)[O]1->[Ru+2]34<-[O](CCOCC[O]->3CC[O]->42)CC1 0.203

#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010

#4 C1COCCOC2=C(OCCOCCO1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143<-[P]12CN3CN(CN(C3)C1)C2 0.330

#5 c1ccc2c(c1)OCCOCC[O]1->[Ru+2]<-[O](CCO2)CC1 0.094

#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000

#5 C1=C[CH]2[CH](C3=C1OCCOCCOCCOCCO3)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.210

#6 c1ccc2c(c1)OCCOCC[O]1->[Ru+2]3<-[O](CC1)CC[O]->32 0.065

#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

#6 c1ccc2c(c1)OCCOCC[O]1->[Ru+2]3(<-[O](CC1)CC[O]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.100

#7 c1ccc2c(c1)OCCOCCOCC[O]1->[Ru+2]<-[O]2CC1 0.046

#7 c1ccc2c(c1)OCC[O]1->[Ru+2]3(<-[O](CCOCC1)CC[O]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.070

#8 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.034

#8 c1ccc2c(c1)OCCOCCOCC[O]1->[Ru+2](<-[O]2CC1)<-[P]12CN3CN(CN(C3)C1)C2 0.040

#9 c1ccc2c(c1)OCC[O]1->[Ru+2]3<-[O](CCOCC1)CC[O]->32 0.022

#9 c1ccc2c(c1)OCCOCC[O]1->[Ru+2](<-[O](CCO2)CC1)<-[P]12CN3CN(CN(C3)C1)C2 0.030

#10 [Ru+2]<-[O]1CCOCCOCCOc2ccccc2OCC1 0.015

#10 c1c2c([cH]3->[Ru+]4(<-[cH]1[cH]->43)<-[P]13CN4CN(CN(C4)C1)C3)OCCOCCOCCOCCO2 0.010

#11 [Ru+2]<-[O]1CCOCCOc2ccccc2OCCOCC1 0.011

#11 c1ccc2c(c1)OCCOCCOCC[O](->[Ru+2]<-[P]13CN4CN(CN(C4)C1)C3)CCO2 0.010

#12 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.004

#12 c1ccc2c(c1)OCCOCC[O](->[Ru+2]<-[P]13CN4CN(CN(C4)C1)C3)CCOCCO2 0.000

#13 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.004

#13 C1COCCOc2c([cH]3->[Ru+2]45(<-[cH]2[cH]->4[cH]->53)<-[P]23CN4CN(CN(C4)C2)C3)OCCOC... 0.000

#14 c1c[cH]2->[Ru+2]<-[cH]2c2c1OCCOCCOCCOCCO2 0.001

#14 c1c[cH]2->[Ru+2](<-[cH]2c2c1OCCOCCOCCOCCO2)<-[P]12CN3CN(CN(C3)C1)C2 0.000

#15 c1c2c([cH]3->[Ru+]4<-[cH]1[cH]->43)OCCOCCOCCOCCO2 0.001

#15 c1c2c(c[cH]3->[Ru+2](<-[cH]13)<-[P]13CN4CN(CN(C4)C1)C3)OCCOCCOCCOCCO2 0.000

#16 C1COCCOc2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)OCCOCCO1 0.001

#16 c1cc2c([cH](->[Ru+2]<-[P]34CN5CN(CN(C5)C3)C4)c1)OCCOCCOCCOCCO2 0.000

#17 C1=C[CH]2[Ru+2][CH]2C2=C1OCCOCCOCCOCCO2 0.000

#17 c1c[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc2c1OCCOCCOCCOCCO2 0.000

#18 c1c2c(c[cH]3->[Ru+2]<-[cH]13)OCCOCCOCCOCCO2 0.000

#19 C1COCCOC2=C(OCCOCCO1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#20 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

#21 [Ru+2]<-[cH]1cccc2c1OCCOCCOCCOCCO2 0.000

#22 [Ru+2]<-[cH]1ccc2c(c1)OCCOCCOCCOCCO2 0.000

Sequential multi-lig (v2) — 210 candidates

Pred: {"P": 2, "O": 5}