Compare #556 — BiometalDB

{"N": 8}

Ground Truth

0.250

Single-lig

0.667

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2]5(<-[n]7cccc8ccc9ccc[n]... 0.062

#3 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2])c4[nH]3)cc2)cc1 0.034

#4 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5ccc[n](->[Ru+2]6<-[n]7cccc8ccc9ccc[n]->6c9c87)c5c5n... 0.033

#5 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]7(<-[n]8cccc9ccc%10cccnc%10c98)<-... 0.021

#6 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]<-[n]3cccc4ccc5cccnc... 0.003

#7 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2](<-[n]5cccc7ccc8cccnc8c... 0.002

#8 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2](<-[n]5cccc7ccc8cccnc8c... 0.000

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

#10 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2](<-[n]5cccc6ccc7cccnc7c65)... 0.000

#11 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[c... 0.000

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

#13 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]4c5cccnc5c5nc... 0.000

#14 FC(F)(F)c1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]4cnc5c6ncccc6... 0.000

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

#16 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

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

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

#19 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#20 FC(F)(F)c1ccc(-c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)cc... 0.000

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

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

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

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

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

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

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

#28 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7ccnc8c9ncccc9ccc87)<... 0.000

#29 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2](<-[cH]3cnc4... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}