Compare #662 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.986

#3 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2]<-[n]1nc(-c2cccnc2)[nH]c1S 0.124

#4 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2] 0.078

#5 Sc1n[n](->[Ru+2]<-[n]2nc(-c3cccnc3)[nH]c2S)c(-c2cccnc2)[nH]1 0.027

#6 Sc1[nH]c2-c3ccc[n](->[Ru+2]<-[n]1n2)c3 0.014

#7 Sc1nnc(-c2ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c2)[nH]1 0.012

#8 Sc1nnc(-c2ccc[n](->[Ru+2]3(<-[n]4cccc(-c5nnc(S)[nH]5)c4)<-[n]4cccc5ccc6ccc[n]->3... 0.009

#9 Sc1n[n](->[Ru+2]<-[n]2nc(S)[nH]c2-c2cccnc2)c(-c2cccnc2)[nH]1 0.007

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

#11 Sc1nnc(-c2ccc[n](->[Ru+2]34(<-[n]5cccc6ccc7ccc[n]->3c7c65)<-[n]3cccc5ccc6ccc[n]-... 0.005

#12 Sc1nnc(-c2ccc[n](->[Ru+2]<-[n]3nc(S)[nH]c3-c3cccnc3)c2)[nH]1 0.004

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

#14 Sc1[nH]c(-c2cccnc2)[n]2->[Ru+2]<-[n]12 0.002

#15 Sc1n[n]2->[Ru+2](<-[n]3cccc(-c2[nH]1)c3)<-[n]1nc(-c2cccnc2)[nH]c1S 0.000

#16 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#17 Sc1nnc(-c2ccc[n](->[Ru+2](<-[n]3cccc(-c4nnc(S)[nH]4)c3)<-[n]3cccc4ccc5cccnc5c43)... 0.000

#18 Sc1nnc(-c2ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c2)[nH]1 0.000

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

#20 Sc1nnc(-c2cnc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3ccc4cccnc4c32)[nH]1 0.000

#21 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#22 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#23 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#24 Sc1nnc(-c2cnc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c2)[nH]1 0.000

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

#26 Sc1nnc(-c2cncc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)[nH]1 0.000

#27 Sc1nnc(-c2cnc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]23)[nH]1 0.000

#28 Sc1nnc(-c2cnc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)[nH]1 0.000

#29 Sc1nnc(-c2cnc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]23)[nH]1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 7}