Compare #4837 — BiometalDB

{"N": 8}

Ground Truth

0.400

Single-lig

0.000

Sequential

-0.400

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.997

#3 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31 0.148

#4 Sc1n[n](->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)c(-c2cccnc2)[nH]1 0.091

#5 Sc1n[n](->[Ru+2]<-[n]2nc(-c3cccnc3)[nH]c2S)c(-c2cccnc2)[nH]1 0.030

#6 Sc1n[n](->[Ru+2]<-[n]2nc(S)[nH]c2-c2cccnc2)c(-c2cccnc2)[nH]1 0.008

#7 Sc1n[n](->[Ru+2])c(-c2cccnc2)[nH]1 0.006

#8 [Ru+2]<-[SH]c1nnc(-c2cccnc2)[nH]1 0.003

#9 Sc1[nH]c(-c2cccnc2)[n]2->[Ru+2]<-[n]12 0.003

#10 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2]<-[n]1ccccc1-c1ccccn1 0.002

#11 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2]1<-[n]2cccc(-c3n[n]->1c(S)[nH]3)c2 0.001

#12 Sc1nnc(-c2ccc[n](->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)<-[n]4ccccc4-c4cccc[n]->34)c2)[... 0.001

#13 Sc1nnc(-c2ccc[n](->[Ru+2]<-[n]3ccccc3-c3ccccn3)c2)[nH]1 0.001

#14 Sc1n[n](->[Ru+2]<-[n]2ccccc2-c2ccccn2)c(-c2cccnc2)[nH]1 0.000

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

#16 Sc1nnc(-c2cnc[cH]3->[Ru+2]<-[cH]23)[nH]1 0.000

#17 Sc1nnc(-c2ccc[n](->[Ru+2]3<-[cH]4cncc(-c5nnc(S)[nH]5)[cH]->34)c2)[nH]1 0.000

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

#19 Sc1nnc(-c2cnc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)[nH]1 0.000

#20 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

#21 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

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

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

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

#25 Sc1nnc(-c2cncc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)[nH]1 0.000

#26 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#27 Sc1nnc(-c2cnc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c2)[nH]1 0.000

#28 Sc1nnc(-c2cncc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)[nH]1 0.000

#29 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 4}