Compare #555 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 3}

#2 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[n]6ccccc6-c6cccc[n]->5... 0.193

#3 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2])c4[nH]3)cc2)cc1 0.036

#4 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)<-... 0.002

#5 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5ccc[n]6->[Ru+2](<-[n]7ccccc7-c7ccccn7)<-[n]7cccc(c4... 0.002

#6 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]7(<-[n]8ccccc8-c8ccccn8)(<-[n]8cc... 0.000

#7 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2](<-[n]7ccccc7-c7ccccn7)(<-[n]7ccc... 0.000

#8 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2]<-[cH]12 0.000

#9 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#10 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2](<-[n]5ccccc5-c5ccccn5)... 0.000

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

#12 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c1)<-[cH]7c6c5[nH]4)... 0.000

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

#14 FC(F)(F)c1ccc2-c3ccc(-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c4... 0.000

#15 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c[cH]3->[Ru+2]3<-[cH]2[cH]->3... 0.000

#16 FC(F)(F)c1ccc(-c2ccc(-c3nc4c([nH]3)c3c[cH]5->[Ru+2]6<-[cH]7cnc(c3nc5)c4[cH]->67)... 0.000

#17 FC(F)(F)c1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4ncc[cH](->[Ru+2]6<-[cH]2[cH]->63)c4... 0.000

#18 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2])cc5c4[nH]3)cc2)cc1 0.000

#19 FC(F)(F)c1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]2[cH]->73)cc6c5[nH]4)... 0.000

#20 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH](->[Ru+2]4<-[cH]2[cH]->41... 0.000

#21 FC(F)(F)c1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]3c2)<-[cH]6c4... 0.000

#22 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7ccc(-c8ccccn8)nc7)<-... 0.000

#23 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7ccnc(-c8ccccn8)c7)<-... 0.000

#24 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2](<-[cH]3cccn... 0.000

#25 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7cccnc7-c7ccccn7)<-[c... 0.000

#26 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4ccnc(-c5... 0.000

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

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

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}