Compare #551 — BiometalDB

{"N": 6}

Ground Truth

0.600

Single-lig

0.462

Sequential

-0.138

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 5}

#2 COc1ccc(/C=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]23(<-[n]4cccc5c6[nH]c(/C=C/c7... 0.089

#3 COc1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)cc1 0.069

#4 COc1ccc(/C=C/c2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3[nH]2)c6c45)(<-[n]2c(/C=C/c3ccc... 0.025

#5 COc1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]45(<-[n]6cccc7c8[nH]c(/C=C/c9ccc(OC... 0.004

#6 COc1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]<-[n]5c(/C=C/c6ccc(OC)cc6)[nH]c6c7cccnc7c7ncc... 0.003

#7 COc1ccc(/C=C/c2[nH]c3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c%10[nH]c(/C=C/c%11ccc(OC)cc... 0.001

#8 COc1ccc(/C=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[n]3cccc4c3c3ncccc3c3[nH]c... 0.000

#9 COc1ccc(/C=C/c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)cc1 0.000

#10 COc1ccc2/C=C/c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]2[cH]->31 0.000

#11 COc1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2](<-[n]4c(/C=C/c5ccc(OC)cc5)[nH]c5c6... 0.000

#12 COc1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]5<-[n]6cccc7c8[nH]c(/C=C/c9ccc(OC)cc9)[n]->5c... 0.000

#13 COc1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2](<-[n]4cccc5c6[nH]c(/C=C/c7ccc(OC)c... 0.000

#14 COc1ccc(/C=C/c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#15 COc1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc(/C=C/c9ccc(OC)cc9)[n... 0.000

#16 COc1ccc2/C=C/c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]2[cH]->61)c5c4[nH]3 0.000

#17 COc1ccc(/C=C/c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)cc1 0.000

#18 COc1ccc(/C=C/c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)cc1 0.000

#19 COc1ccc(/C=C/c2nc3c([nH]2)c2c4ncc[cH]2->[Ru+2]2<-[cH]5cnc4c3[cH]->25)cc1 0.000

#20 COc1ccc2/C=C/c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

#21 COc1ccc2/C=C/c3nc4c5c[cH](->[Ru+2]6<-[cH]2[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#22 COc1ccc2/C=C/c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#23 COc1ccc(/C=C/c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)cc1 0.000

#24 COc1ccc(/C=C/c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6cc(/C=C/c7nc8c9cccnc9c9ncccc9... 0.000

#25 COc1ccc(/C=C/c2nc3c4cccnc4c4ncc[cH](->[Ru+2]5<-[cH]6c(/C=C/c7nc8c9cccnc9c9ncccc9... 0.000

#26 COc1ccc(/C=C/c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6cc(OC)ccc6/C=C/c6nc7c8cccnc8c... 0.000

#27 COc1ccc(/C=C/c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc(/C=... 0.000

#28 COc1ccc(/C=C/c2nc3c4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc(/C=C/c9ccc(OC)cc9)[nH... 0.000

#29 COc1ccc(/C=C/c2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6c(/C=C/c7nc8c9cccnc9c9ncccc9c... 0.000

#30 COc1ccc(/C=C/c2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8[nH]c(/C=C/c9cc... 0.000

#31 COc1ccc(/C=C/c2nc3c4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8[nH]c(/C=C/c9ccc(OC)cc9)... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 13}