Compare #784 — BiometalDB

{"N": 5}

Ground Truth

0.429

Single-lig

0.000

Sequential

-0.429

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.009

#3 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

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

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

#6 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

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

#8 COc1cc2c(cc1OC)C(c1[c-]cccc1)=[N](->[Ru+2]<-[n]1ccccc1-c1ccccn1)CC2 0.000

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

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

#11 COc1cc2c(cc1OC)C(c1[c-][cH]3->[Ru+2]<-[cH]3cc1)=NCC2 0.000

#12 COc1cc2c(cc1OC)[C]1(c3[c-]cccc3)[Ru+2][N]1CC2 0.000

#13 COc1cc2c(cc1OC)C(c1[c-]c[cH]3->[Ru+]4<-[cH]1[cH]->43)=NCC2 0.000

#14 COc1cc2c(cc1OC)C(c1[c-]cc[cH]3->[Ru+2]<-[cH]13)=NCC2 0.000

#15 COc1cc2c3[cH](->[Ru+2]4<-[cH]5[c-]c(C2=NCC3)cc[cH]->45)c1OC 0.000

#16 COc1cc2c3[cH](->[Ru+2]4<-[cH]5cc[c-]c(C3=NCC2)[cH]->45)c1OC 0.000

#17 COc1cc2c(cc1OC)C(c1[c-]cc[cH]3->[Ru+2](<-[cH]13)<-[n]1ccccc1-c1ccccn1)=NCC2 0.000

#18 COc1cc2c(cc1OC)C(c1[c-]c[cH]3->[Ru+2]<-[cH]3c1)=NCC2 0.000

#19 COc1cc2c([cH](->[Ru+2])c1OC)C(c1[c-]cccc1)=NCC2 0.000

#20 COc1cc2c(cc1OC)C(c1[c-][cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3cc1)=NCC2 0.000

#21 COc1cc2c(cc1OC)C(c1[c-]cc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]13)=NCC2 0.000

#22 COc1cc2c([cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c1OC)CCN=C2c1[c-]cccc1 0.000

#23 COc1cc2c(cc1OC)C(c1[c-]cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c1)=NCC2 0.000

#24 COc1cc2c(cc1OC)C(c1[c-]cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c1)=NCC2 0.000

#25 COc1cc2c3[cH](->[Ru+2]4<-[cH]5c[c-]c(C2=NCC3)c[cH]->45)c1OC 0.000

#26 COc1cc2c(cc1OC)C(c1[c-][cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3cc1)=NCC2 0.000

#27 COc1cc2c(cc1OC)C(c1[c-]cc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]13)=NCC2 0.000

#28 COc1cc2c(cc1OC)C(c1[c-]ccc[cH]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)=NCC2 0.000

#29 COc1cc2c(cc1OC)C(c1[c-]c[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c1)=NCC2 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 4}