Compare #4838 — BiometalDB

{"N": 8}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2]1<-[n]2ccccc2-c2cccc[n]->12 0.127

#3 Sc1n[n](->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)c(-c2cccnc2)[nH]1 0.015

#4 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2] 0.008

#5 Sc1[nH]c2-c3ccc[n](->[Ru+2]<-[n]1n2)c3 0.002

#6 Sc1n[n](->[Ru+2]2(<-[n]3ccccc3-c3cccc[n]->23)<-[n]2nc(-c3cccnc3)[nH]c2S)c(-c2ccc... 0.002

#7 Sc1[nH]c(-c2cccnc2)[n]2->[Ru+2]<-[n]12 0.001

#8 Sc1[nH]c(-c2cccnc2)n[n]1->[Ru+2]<-[n]1nc(-c2cccnc2)[nH]c1S 0.001

#9 Sc1nnc(-c2ccc[n](->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)c2)[nH]1 0.001

#10 [Ru+2]<-[SH]c1nnc(-c2cccnc2)[nH]1 0.000

#11 Sc1n[n](->[Ru+2])c(-c2cccnc2)[nH]1 0.000

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

#13 Sc1nnc(-c2ccc[n](->[Ru+2]<-[n]3nc(S)[nH]c3-c3cccnc3)c2)[nH]1 0.000

#14 Sc1n[n](->[Ru+2]<-[n]2nc(-c3cccnc3)[nH]c2S)c(-c2cccnc2)[nH]1 0.000

#15 Sc1nnc(-c2ccc[n](->[Ru+2]<-[n]3ccccc3-c3ccccn3)c2)[nH]1 0.000

#16 Sc1n[n](->[Ru+2]<-[n]2nc(S)[nH]c2-c2cccnc2)c(-c2cccnc2)[nH]1 0.000

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

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

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

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

#21 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

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

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

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

#25 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

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

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

#28 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

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

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 7}