Compare #89 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.750

Sequential

+0.750

Δ Sequential

Single-ligand (v1) — 293 candidates

Pred: {"N": 2}

#2 c1cnn(C2n3ccc[n]3->[Ru+2]<-[n]3cccn32)c1 0.851

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.990

#2 c1ccc([P](->[Ru+2]<-[n]2c[nH]c3ccccc32)(c2ccccc2)c2ccccc2)cc1 0.840

#2 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[n]4c[nH]c5ccccc54)<-[n]4cccn4C(n4ccc[... 0.890

#3 c1ccc2c(c1)[nH]c[n]2->[Ru+2]1<-[n]2cccn2C(n2cccn2)n2ccc[n]->12 0.313

#3 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]234[CH]5c6nc[nH]c6[CH]2[CH]3[CH]54)cc1 0.040

#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[n]3c[nH]c4ccccc43)<-[n]3cccn3C(n3cccn3... 0.210

#4 c1nc2c[cH]3->[Ru+]4<-[cH](c2[nH]1)[cH]->43 0.006

#4 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23<-[cH]4ccc5c([nH]c[n]->25)[cH]->34)cc1 0.020

#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[n]2c[nH]c3ccccc32)<-[n]2cccn2C(n2cccn2)... 0.000

#5 c1nc2c([nH]1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.001

#5 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#5 C1=C[CH]2[CH](c3nc[nH]c31)[Ru+2]2<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.010

#5 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cnn(C(n3cccn3)n3cccn3)c2)<-[n]2c[nH... 0.000

#6 c1nc2cc[cH]3->[Ru+2]<-[cH]3c2[nH]1 0.000

#6 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#6 C1=C[CH]2[CH](c3[nH]cnc31)[Ru+2]2<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.010

#7 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#7 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#7 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23<-[cH]4cc5[nH]c[n]->2c5c[cH]->34)cc1 0.000

#8 [Ru+2]<-[cH]1cccc2[nH]cnc21 0.000

#8 C1=C[CH]2[Ru+2][CH]2C=C1P(c1ccccc1)c1ccccc1 0.000

#8 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+]23<-[cH]4cc5[nH]cnc5[cH]->2[cH]->34)cc1 0.000

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

#9 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#9 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]234<-[cH]5c6nc[nH]c6[cH]->2[cH]->3[cH]->45)... 0.000

#10 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#10 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#10 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+]23<-[cH]4cc5nc[nH]c5[cH]->2[cH]->34)cc1 0.000

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

#11 [Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

#11 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2<-[cH]3ccc4[nH]cnc4[cH]->23)cc1 0.000

#12 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#12 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#12 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2<-[cH]3ccc4nc[nH]c4[cH]->23)cc1 0.000

#13 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#13 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2<-[cH]3cc4nc[nH]c4c[cH]->23)cc1 0.000

#14 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#14 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#14 c1ccc([P](->[Ru+2]<-[cH]2cccc3[nH]cnc32)(c2ccccc2)c2ccccc2)cc1 0.000

#15 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

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

#15 c1ccc([P](->[Ru+2]<-[cH]2cccc3nc[nH]c32)(c2ccccc2)c2ccccc2)cc1 0.000

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

#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#16 c1ccc([P](->[Ru+2]<-[cH]2ccc3nc[nH]c3c2)(c2ccccc2)c2ccccc2)cc1 0.000

#17 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#17 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#17 c1ccc([P](->[Ru+2]<-[cH]2ccc3[nH]cnc3c2)(c2ccccc2)c2ccccc2)cc1 0.000

#18 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3ccc4[nH]cnc4[cH]->23)cc1 0.000

#18 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#19 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccc5[nH]cnc54)<-[cH]23)cc1 0.000

#19 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#20 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc5[nH]cnc5[cH]->34)c2)cc1 0.000

#20 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#21 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccc5nc[nH]c54)<-[cH]3c2)cc1 0.000

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

#22 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc5[nH]cnc5[cH]->34)cc2)cc1 0.000

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

#23 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc5nc[nH]c5[cH]->34)cc2)cc1 0.000

#24 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]23)cc1 0.000

#25 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cc5nc[nH]c5c[cH]->34)c2)cc1 0.000

#26 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc5[nH]cnc5c4)<-[cH]23)cc1 0.000

#27 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]3c2)cc1 0.000

#28 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc5[nH]cnc5c4)<-[cH]3c2)cc1 0.000

#29 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cc5nc[nH]c5c[cH]->34)cc2)cc1 0.000

Sequential multi-lig (v2) — 293 candidates

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