Compare #2302 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.400

Sequential

-0.100

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 1.000

#3 Nc1ccc2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]<-[NH2]c2c1 0.909

#4 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31 0.871

#5 Nc1ccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])c(N)c1 0.264

#6 Nc1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5ccccc5-c5cccc[n]->45)c3[nH]2)c(N)... 0.060

#7 Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c([NH2]->[Ru+2])c1 0.027

#8 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.008

#9 Nc1ccc(-c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)c(N)c1 0.001

#10 Nc1ccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3[nH]2)c(N)c1 0.000

#11 Nc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)c(N)c1 0.000

#12 c1ccc(-c2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

#13 Nc1cc(N)[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#14 Nc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2](<-[n]4ccccc4-c4ccccn4)(<-[n]4ccccc4-... 0.000

#15 Nc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]2c53)c(N)... 0.000

#16 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#17 Nc1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4ccccc4-c4cc... 0.000

#18 Nc1ccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)c(N)c1 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#20 Nc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2N)<-[cH]5c34 0.000

#21 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#22 Nc1cc(N)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#23 Nc1ccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)c(N)c1 0.000

#24 Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(N)[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH... 0.000

#25 Nc1ccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)c(N)c1 0.000

#26 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#27 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#28 Nc1cc(N)[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)cc1-c1nc2c3cccnc3c3ncccc3c2... 0.000

#29 Nc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[cH]4c... 0.000

#30 Nc1cc(N)[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[n... 0.000

#31 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 15}