Compare #517 — BiometalDB

{"N": 8}

Ground Truth

0.200

Single-lig

0.000

Sequential

-0.200

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 Clc1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]78(<-[n]9ccc(-c%10ccccc%10)c%10ccc%11c(... 0.153

#3 Clc1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]<-[n]3c4c3cccnc3c56)cc2)cc1 0.014

#4 Clc1ccc(-c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3(<-[n]4ccc(-c5ccccc5)c5cc... 0.007

#5 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.001

#6 Clc1ccc(-c2ccc(-c3nc4c([nH]3)c3c(c5ncccc54)N=C[CH]4[Ru+2][CH]34)cc2)cc1 0.000

#7 Clc1ccc(-c2ccc(-c3nc4c5ccc[n]6->[Ru+2]7<-[cH]8cnc(c(c4[nH]3)[cH]->78)c56)cc2)cc1 0.000

#8 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2](<-[cH]12)<-[n]1cc... 0.000

#9 C1=C[CH]2[CH]3C(=C1)c1ccnc4c1ccc1c(ccnc14)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#10 Clc1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c3)<-[cH]7c6c5[nH]4)cc1 0.000

#11 Clc1ccc2-c3ccc(-c4nc5c6cccnc6c6ncc[cH](->[Ru+2]7<-[cH]1[cH]->72)c6c5[nH]4)cc3 0.000

#12 Clc1ccc(-c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)cc2)cc1 0.000

#13 Clc1ccc2-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#14 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7ccccc7-c7ccnc8c7ccc7c(-c9c... 0.000

#15 Clc1ccc2-c3ccc(-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]1[cH]->72)cc6c5[nH]4)cc3 0.000

#16 Clc1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]2c3)<-[cH]6c45)cc1 0.000

#17 Clc1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]3c2)<-[cH]7c6c5[nH]4)cc1 0.000

#18 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8c(-c9ccccc9)ccnc87)c6... 0.000

#19 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4ccccc4-c4ccnc5... 0.000

#20 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7cnc8c(ccc9c(-c%10ccccc%10)... 0.000

#21 Clc1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]2[cH]->73)cc6c5[nH]4)cc1 0.000

#22 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2](<-[cH]3cc4c(-c5cc... 0.000

#23 Clc1ccc(-c2ccc3-c4nc5c6c[cH](->[Ru+2]7<-[cH]2[cH]->73)cnc6c2ncccc2c5[nH]4)cc1 0.000

#24 Clc1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]3c2)<-[cH]6c45)cc1 0.000

#25 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncc[cH](->[Ru+2])c5c4[nH]3)cc2)cc1 0.000

#26 Clc1ccc(-c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2])c34)cc2)cc1 0.000

#27 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c[cH]1->[Ru+2]1<-[cH]2cccc(-c3c... 0.000

#28 Clc1ccc(-c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]6cccc(-c7ccnc8c7cc... 0.000

#29 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4cccc(-c5ccnc6c... 0.000

#30 Clc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4ccc(-c5ccnc6c5... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 6}