Compare #590 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.667

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.996

#3 Cc1cc[n]2->[Ru+2]3<-[n]4ccc(-c5[nH]c6cc7ccccc7cc6[n]->35)cc4-c2c1 0.449

#4 Cc1ccnc(-c2cc(-c3[nH]c4cc5ccccc5cc4[n]3->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)cc... 0.068

#5 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(-c5[nH]c6cc7ccccc7cc6[n]->35)cc4-c2c1)<-[n]1cccc2cc... 0.031

#6 Cc1cc[n]2->[Ru+2]<-[n]3c(-c4ccnc(-c2c1)c4)[nH]c1cc2ccccc2cc13 0.001

#7 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#8 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)cc[n]2->[Ru+2]<-[n]2cccc3ccc4cccnc4c32)c1 0.000

#9 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#10 Cc1ccnc(-c2cc(-c3[nH]c4cc5c[cH]6->[Ru+2]7<-[cH]6cc5cc4[n]->73)ccn2)c1 0.000

#11 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#12 Cc1ccnc(-c2cc(-c3[nH]c4cc5ccccc5cc4[n]3->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)... 0.000

#13 Cc1ccnc(-c2cc(-c3nc4cc5c[cH]6->[Ru+2]<-[cH]6cc5cc4[nH]3)ccn2)c1 0.000

#14 Cc1ccnc(-c2cc(-c3[nH]c4cc5ccccc5cc4[n]3->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)... 0.000

#15 Cc1ccnc(-c2cc(-c3nc4cc5c6cc[cH]7->[Ru+2](<-[cH]6c4[nH]3)<-[cH]57)ccn2)c1 0.000

#16 Cc1ccnc(-c2cc(-c3nc4cc5ccc[cH](->[Ru+2]6<-[cH]7c8cccnc8c8ncccc8[cH]->67)c5cc4[nH... 0.000

#17 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[cH]->56)c4[nH... 0.000

#18 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#19 Cc1ccnc2-c3cc(-c4nc5cc6cc[cH]7->[Ru+2](<-[cH]12)<-[cH]7c6cc5[nH]4)ccn3 0.000

#20 Cc1ccnc2-c3cc(-c4nc5cc6c(cc[cH]7->[Ru+2](<-[cH]12)<-[cH]67)cc5[nH]4)ccn3 0.000

#21 Cc1cc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)ccn2)nc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3... 0.000

#22 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#23 Cc1ccnc(-c2cc(-c3nc4cc5cc[cH](->[Ru+2])cc5cc4[nH]3)ccn2)c1 0.000

#24 Cc1ccnc(-c2cc(-c3nc4cc5cc[cH](->[Ru+2]6<-[cH]7cnc8c9ncccc9ccc8[cH]->67)cc5cc4[nH... 0.000

#25 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]-... 0.000

#26 Cc1ccnc(-c2cc(-c3nc4cc5c(cc[cH]6->[Ru+2](<-[cH]7cnc8c(ccc9cccnc98)c7)<-[cH]56)cc... 0.000

#27 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)ccn2)[cH]1->[Ru+2] 0.000

#28 Cc1ccnc(-c2cc(-c3nc4cc5ccccc5cc4[nH]3)[cH](->[Ru+2])cn2)c1 0.000

#29 Cc1ccnc(-c2nccc(-c3nc4cc5ccccc5cc4[nH]3)[cH]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH... 0.000

#30 Cc1ccnc(-c2nccc(-c3nc4cc5ccccc5cc4[nH]3)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}