Compare #3 — BiometalDB

{"N": 5, "P": 1}

Ground Truth

0.000

Single-lig

0.400

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 149 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.998

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

#2 C1N2CN3CN1C[P](->[Ru+2]<-[P]14CN5CN(CN(C5)C1)C4)(C2)C3 0.830

#2 c1cn2[BH-]3n4ccc[n]4->[Ru+2](<-[n]2c1)(<-[n]1cccn13)(<-[P]12CN3CN(CN(C3)C1)C2)<-... 0.940

#3 C1N2CN3CN1C[P](->[Ru+2]<-[P]14CN5CN(CN(C5)C1)C4)(C2)C3 0.979

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

#3 C1N2CN3CN1C[P](->[Ru+2]1<-[N]45CN6CN(C4)C[P]->1(C6)C5)(C2)C3 0.210

#3 c1cnn([BH-]2n3ccc[n]3->[Ru+2](<-[n]3cccn32)(<-[P]23CN4CN(CN(C4)C2)C3)<-[P]23CN4C... 0.050

#4 c1cn2[BH-]3n4ccc[n]4->[Ru+2](<-[n]2c1)<-[n]1cccn13 0.880

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

#4 C1N2CN3CN1C[P](->[Ru+2]14<-[N]56CP7C[N]->1(C5)C[N]->4(C7)C6)(C2)C3 0.190

#4 c1cnn([BH-](n2cccn2)n2ccc[n]2->[Ru+2](<-[P]23CN4CN(CN(C4)C2)C3)<-[P]23CN4CN(CN(C... 0.000

#5 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.142

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

#5 C1N2CN3CN1C[P](->[Ru+2]1<-[N]45CN6CP(C4)C[N]->1(C6)C5)(C2)C3 0.000

#5 c1cnn([BH-](n2cccn2)n2c[cH](->[Ru+2](<-[P]34CN5CN(CN(C5)C3)C4)<-[P]34CN5CN(CN(C5... 0.000

#6 c1cn2[BH-]3n4ccc[n]4->[Ru+2](<-[n]2c1)(<-[n]1cccn13)<-[N]12CN3CN(CP(C3)C1)C2 0.029

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

#6 C1N2CP3CN1C[N](->[Ru+2]<-[P]14CN5CN(CN(C5)C1)C4)(C2)C3 0.000

#7 c1cnn([BH-]2n3ccc[n]3->[Ru+2]<-[n]3cccn32)c1 0.020

#8 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.010

#9 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.007

#10 c1cnn([BH-](n2cccn2)n2ccc[n]2->[Ru+2](<-[P]23CN4CN(CN(C4)C2)C3)<-[P]23CN4CN(CN(C... 0.004

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

#12 [Ru+2]<-[n]1cccn1[BH-](n1cccn1)n1cccn1 0.000

#13 c1cnn([BH-]2n3ccc[n]3->[Ru+2](<-[n]3cccn32)<-[N]23CN4CN(CP(C4)C2)C3)c1 0.000

#14 C1N2CP3CN1C[N](->[Ru+2]<-[N]14CN5CN(CP(C5)C1)C4)(C2)C3 0.000

#15 c1cnn([BH-](n2cccn2)n2ccc[n]2->[Ru+2]<-[N]23CN4CN(CP(C4)C2)C3)c1 0.000

#16 [Ru+2]<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1 0.000

Sequential multi-lig (v2) — 149 candidates

Pred: {"P": 5, "N": 3}