Compare #489 — BiometalDB

{"N": 5}

Ground Truth

0.200

Single-lig

0.000

Sequential

-0.200

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3cccc[n]3->[Ru+2])c2)c1F 0.000

#3 Fc1cc(F)c(F)c(-c2cc3-c4cccc[n]4->[Ru+2]45(<-[n]6ccccc6-c6cccc(-c7[c-]cccc7)[n]->... 0.000

#4 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc3-c4ncc[cH]5->[Ru+2](<-[cH]23)<-[cH]45)c1F 0.000

#5 Fc1cc(F)c(F)c(-c2cc3-c4cc[cH](->[Ru+2]5<-[cH]6cnc(-c(c2)n3)c[cH]->56)cn4)c1F 0.000

#6 Fc1cc(F)c(F)c(-c2cc3-c4nccc[cH]4->[Ru+2]4<-[cH]5ccnc(-c(c2)n3)[cH]->45)c1F 0.000

#7 Fc1cc(F)c(F)c(-c2cc3-c4cccc[n]4->[Ru+2](<-[n]4ccccc4-c4cccc(-c5[c-]cccc5)n4)<-[n... 0.000

#8 [c-]1c2-c3cccc(-c4ncc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]45)n3 0.000

#9 [c-]1c2-c3c[cH]4->[Ru+2](<-[cH]1ccc2)<-[cH]4c(-c1ccccn1)n3 0.000

#10 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5cccc(-c1cc2)n5)c[cH]->34 0.000

#11 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3c[cH]4->[Ru+2](<-[cH]5[c-]c(-c6cccc(-c7ccccn... 0.000

#12 [Ru+2]<-[cH]1ccc(-c2[c-]cccc2)nc1-c1ccccn1 0.000

#13 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3cccc[n]3->[Ru+2]3<-[cH]4cc(-c5ccccn5)nc(-c5[... 0.000

#14 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c5cccc(-c1c2)n5)[cH]->34 0.000

#15 [c-]1ccccc1-c1nc2-c3c[cH](->[Ru+2]4<-[cH](c2)[cH]->41)ccn3 0.000

#16 Fc1c(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c(F)c(F)[cH](->[Ru+2]2<-[cH]3ccnc(-c4cccc(-... 0.000

#17 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c5cccc(-c1[cH]->32)n5)c4 0.000

#18 [c-]1ccccc1-c1cc[cH]2->[Ru+2]3<-[cH]4cnc(-c2n1)c[cH]->34 0.000

#19 [c-]1ccccc1-c1c[cH]2->[Ru+2]3<-[cH]4cccnc4-c(n1)[cH]->32 0.000

#20 [c-]1ccccc1-c1nc2-c3ncc[cH]4->[Ru+2](<-[cH]1cc2)<-[cH]34 0.000

#21 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3cc[cH](->[Ru+2]4<-[cH]5ccnc(-c6cccc(-c7[c-]c... 0.000

#22 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccc(-c1[cH]->32)nc4-c1ccccn1 0.000

#23 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc(-c1c[cH]->32)nc4-c1ccccn1 0.000

#24 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3nccc[cH]3->[Ru+2]3<-[cH]4cnc(-c5cccc(-c6[c-]... 0.000

#25 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3ccccn3)[cH]2->[Ru+2]2<-[cH]3c[c-]c(-c4cccc(-... 0.000

#26 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3nccc[cH]3->[Ru+2]3<-[cH]4cc(-c5ccccn5)nc(-c5... 0.000

#27 [c-]1ccc[cH]2->[Ru+2]3<-[cH]4ccnc(-c5cccc(-c12)n5)[cH]->34 0.000

#28 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3ncc[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5-c5... 0.000

#29 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3c[cH]4->[Ru+2](<-[cH]5ccc[c-]c5-c5cccc(-c6cc... 0.000

#30 Fc1cc(F)c(F)c(-c2cc(-c3ccccn3)nc(-c3ncc[cH]4->[Ru+2](<-[cH]5ccc[c-]c5-c5cccc(-c6... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4}