Compare #394 — BiometalDB

{"N": 7}

Ground Truth

0.000

Single-lig

0.583

Sequential

+0.583

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 1}

#2 CC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.039

#3 CC(=O)Nc1cc2ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c2c2ncccc12 0.001

#4 CC1Nc2cc3ccc[n](->[Ru+2]<-[O]=1)c3c1ncccc21 0.001

#5 CC(=O)Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.001

#6 CC(=O)Nc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21 0.000

#7 CC(Nc1cc2cccnc2c2ncccc12)=[O]->[Ru+2] 0.000

#8 CC(=O)Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23 0.000

#9 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#10 CC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]3c12)<-[n]1cccc2ccc3cccnc3c21 0.000

#11 CC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c2c2ncccc12 0.000

#12 CC(=O)Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#13 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#14 CC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#15 CC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#16 CC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#18 CC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#19 CC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc2c2ncccc12 0.000

#20 CC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cc12 0.000

#21 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#22 CC(=O)Nc1cc2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

#23 CC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c2ncccc12 0.000

#24 CC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3c12 0.000

#25 CC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc2c2ncccc12 0.000

#26 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#27 CC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3c12 0.000

#28 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}