Compare #788 — BiometalDB

{"N": 7}

Ground Truth

0.000

Single-lig

0.875

Sequential

+0.875

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5-c5cccc(-c2c1)[n]->35)<-[n]1c2ccccc2[n]->4c2c3ccc... 0.334

#3 c1ccc(-c2cccc3-c4cccc[n]4->[Ru+2]4(<-[n]23)<-[n]2c3ccccc3[n]->4c3c4cccnc4c4ncccc... 0.040

#4 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5-c5cccc(-c2c1)[n]->35)<-[n]1cccc2c1c1ncccc1c1nc3c... 0.033

#5 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5-c5cccc(-c2c1)[n]->35)<-[n]1cccc2c3nc5ccccc5[n]->... 0.023

#6 c1ccc(-c2cccc3-c4cccc[n]4->[Ru+2]45(<-[n]23)<-[n]2cccc3c2c2ncccc2c2c3[n]->4c3ccc... 0.022

#7 c1ccc(-c2cccc3-c4cccc[n]4->[Ru+2](<-[n]23)<-[n]2c3ccccc3nc3c4cccnc4c4ncccc4c32)n... 0.002

#8 c1cc2-c3cccc[n]3->[Ru+2]3(<-[n]4ccccc4-c(c1)n2)<-[n]1cccc2c4nc5ccccc5nc4c4ccc[n]... 0.001

#9 c1ccc2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#10 c1ccc(-c2cccc(-c3ccccn3)[n]2->[Ru+2]<-[n]2c3ccccc3nc3c4cccnc4c4ncccc4c32)nc1 0.000

#11 c1ccc2c(c1)nc1c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]2c1c1cccnc14 0.000

#12 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->5c1c1cccnc12 0.000

#13 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[CH]1[CH]2[CH]4[CH]3[Ru+2]142 0.000

#14 c1ccc(-c2cccc(-c3cccc[n]3->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7ccccc7nc6c5[cH]->34)n2... 0.000

#15 c1ccc(-c2cccc(-c3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]3c4ccccc4nc4c5cccnc5c5ncccc5c43)... 0.000

#16 c1ccc(-c2cccc(-c3ccccn3)[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6ccccc6nc5c4[cH]->23... 0.000

#17 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#18 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#19 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#20 [Ru+2]<-[cH]1cccc2nc3c4cccnc4c4ncccc4c3nc21 0.000

#21 c1cc2-c3c[cH](->[Ru+2]4<-[cH]5cnc(-c(c1)n2)c[cH]->45)ccn3 0.000

#22 c1ccc(-c2cccc(-c3cc[cH](->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]->45)cn3... 0.000

#23 c1cc2-c3c[cH]4->[Ru+2](<-[cH]5cccnc5-c(c1)n2)<-[cH]4cn3 0.000

#24 c1ccc(-c2c[cH]3->[Ru+2]4<-[cH]5cnc(-c(c3)n2)c[cH]->45)nc1 0.000

#25 c1ccc(-c2cccc(-c3c[cH]4->[Ru+2](<-[cH]5cccc6nc7c8cccnc8c8ncccc8c7nc65)<-[cH]4cn3... 0.000

#26 c1ccc(-c2cccc(-c3c[cH](->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]->45)ccn3... 0.000

#27 c1ccc(-c2cccc(-c3c[cH]4->[Ru+2](<-[cH]5cnc6c(c5)c5nc7ccccc7nc5c5cccnc56)<-[cH]4c... 0.000

#28 c1ccc(-c2cccc(-c3ncc[cH]4->[Ru+2](<-[cH]5cnc6c(c5)c5nc7ccccc7nc5c5cccnc56)<-[cH]... 0.000

#29 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54)<-[cH]3c(-c3ccccn3... 0.000

#30 c1ccc(-c2cccc(-c3nccc[cH]3->[Ru+2]3<-[cH]4cc5nc6c7cccnc7c7ncccc7c6nc5c[cH]->34)n... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 8}