Compare #367 — BiometalDB

{"N": 7}

Ground Truth

0.000

Single-lig

0.778

Sequential

+0.778

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

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

#4 [c-]1c2c3ncccc3c3nc[nH]c3c2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

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

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

#7 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]14)<-[n]1c[nH]c3c1c1cccnc21 0.000

#8 [c-]1ccc[c]23->[Ru+2]<-[c]12c1ncccc1c1nc[nH]c13 0.000

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

#10 [c-]1cccc2c1c1c(ccc[n]1->[Ru+2]<-[n]1ccccc1-c1ccccn1)c1nc[nH]c21 0.000

#11 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

#12 [c-]1cccc2c1c1nc[cH]3->[Ru+2]4<-[cH]3c1c1c2[nH]c[n]->41 0.000

#13 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]13)<-[n]1ccccc1-c1ccccn1)c1[nH]cnc1c1cccnc21 0.000

#14 [c-]1c[cH]2->[Ru+2]3<-[cH]2c2c1c1c(ccc[n]->31)c1nc[nH]c12 0.000

#15 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5ccnc2c5c2nc[nH]c32)<-[cH]14 0.000

#16 [c-]1cccc2c1c1c(ccc[n]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)c1nc[nH]c21 0.000

#17 [c-]1cccc2c1c1c(ccc[n]1->[Ru+2]1<-[cH]3cnc(-c4ccccn4)c[cH]->13)c1nc[nH]c21 0.000

#18 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]3c1c1nc[nH]c21)<-[n]1ccccc1-c1ccccn1 0.000

#19 [Ru+2]<-[cH]1cnc2c3[c-]cccc3c3[nH]cnc3c2c1 0.000

#20 [Ru+2]<-[cH]1cc[c-]c2c3ncccc3c3nc[nH]c3c21 0.000

#21 [c-]1c2c(cc[cH]1->[Ru+2]1<-[cH]3cnc(-c4ccccn4)c[cH]->13)c1[nH]cnc1c1cccnc21 0.000

#22 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]13)c1[nH]cnc1c1cccnc21 0.000

#23 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]13)c1[nH]cnc1c1cccnc21 0.000

#24 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]13)c1[nH]cnc1c1cccnc21 0.000

#25 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c2)c1[nH]cnc1c5[cH]->34 0.000

#26 [c-]1cccc2c1c1ncc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c1c1nc[nH]c21 0.000

#27 [c-]1cccc2c1c1nc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc1c1nc[nH]c21 0.000

#28 [c-]1cc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2c1c1ncccc1c1nc[nH]c12 0.000

#29 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3c1c1nc[nH]c21 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 9}