Compare #589 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 Cc1cc[n]2->[Ru+2]3<-[n]4ccc(-c5[nH]c6cc7ccccc7cc6[n]->35)cc4-c2c1 0.459

#3 Cc1cc[n]2->[Ru+2](<-[n]3ccccc3-c3ccccn3)<-[n]3ccc(-c4nc5cc6ccccc6cc5[nH]4)cc3-c2... 0.009

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)<-[n]4ccc(-c5[nH]c6cc7ccccc7cc6[n]->35)... 0.009

#5 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)cc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)... 0.008

#6 Cc1cc[n](->[Ru+2]23(<-[n]4ccccc4-c4cccc[n]->24)<-[n]2ccccc2-c2cccc[n]->32)c(-c2c... 0.003

#7 Cc1cc[n]2->[Ru+2]<-[n]3c(-c4ccnc(-c2c1)c4)[nH]c1cc2ccccc2cc13 0.001

#8 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

#9 Cc1cc[n]2->[Ru+2](<-[n]3ccccc3-c3ccccn3)(<-[n]3ccccc3-c3ccccn3)<-[n]3ccc(-c4nc5c... 0.000

#10 Cc1ccnc(-c2cc(-c3[nH]c4cc5c[cH]6->[Ru+2]7<-[cH]6cc5cc4[n]->73)ccn2)c1 0.000

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

#12 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#13 Cc1ccnc(-c2cc(-c3nc4cc5c[cH]6->[Ru+2]<-[cH]6cc5cc4[nH]3)ccn2)c1 0.000

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

#15 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)cc[n]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]-... 0.000

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

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

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

#19 Cc1ccnc2-c3cc(-c4nc5cc6cc[cH]7->[Ru+2](<-[cH]12)<-[cH]7c6cc5[nH]4)ccn3 0.000

#20 Cc1ccnc2-c3cc(-c4nc5cc6c(cc[cH]7->[Ru+2](<-[cH]12)<-[cH]67)cc5[nH]4)ccn3 0.000

#21 Cc1ccnc(-c2cc(-c3nc4cc5cc[cH](->[Ru+2])cc5cc4[nH]3)ccn2)c1 0.000

#22 Cc1ccnc(-c2cc(-c3nc4cc5ccc[cH](->[Ru+2]6<-[cH]7ccnc(-c8ccccn8)[cH]->67)c5cc4[nH]... 0.000

#23 Cc1ccnc(-c2cc(-c3nc4cc5c(cc[cH]6->[Ru+2](<-[cH]7ccc(-c8ccccn8)nc7)<-[cH]56)cc4[n... 0.000

#24 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)ccn2)[cH]1->[Ru+2] 0.000

#25 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)[cH](->[Ru+2])cn2)c1 0.000

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

#27 Cc1ccnc(-c2cc(-c3nc4cc5cc[cH](->[Ru+2]6<-[cH]7cnc(-c8ccccn8)c[cH]->67)cc5cc4[nH]... 0.000

#28 Cc1ccnc(-c2cc(-c3nc4cc5c[cH]6->[Ru+2](<-[cH]7ccnc(-c8ccccn8)c7)<-[cH]6cc5cc4[nH]... 0.000

#29 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->... 0.000

#30 Cc1ccnc(-c2nccc(-c3nc4cc5ccccc5cc4[nH]3)[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}