Compare #6 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.444

Sequential

+0.444

Δ Sequential

Single-ligand (v1) — 10 candidates

Pred:

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

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

#2 CO[P](OC)(OC)->[Ru+2]12(<-[n]3cccn3[BH-](n3ccc[n]->13)n1ccc[n]->21)<-[P]12CN3CN(... 1.000

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

#3 CO[P](OC)(OC)->[Ru+2]1(<-[n]2cccn2[BH-](n2cccn2)n2ccc[n]->12)<-[P]12CN3CN(CN(C3)... 0.190

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

#4 CO[P](OC)(OC)->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P]12CN3CN(CN(C3)C1)C2 0.010

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

#5 CO[P](OC)(OC)->[Ru+2](<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1)<-[P]12CN3CN(CN(C3)C1)... 0.000

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

Sequential multi-lig (v2) — 10 candidates

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