Compare #383 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 c1coc([CH]2[CH]3c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]23)c1 0.098

#3 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]1(<-[n]2cccc3ccc4cccnc4c32)<-[n]2cccc... 0.027

#4 C(=C\c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]3(<-[n]5cccc6ccc7cccnc7c65)(<-[n]5cccc6c... 0.004

#5 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7ccc8cccnc8c76)(<-[n]6cccc7ccc8cccnc8c... 0.003

#6 C(=C\c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2](<-[n]3cccc5ccc6cccnc6c53)(<-[n]3cccc5cc... 0.002

#7 C(=C\c1ccco1)/c1nc2c3ccc[n](->[Ru+2]<-[n]4cccc5ccc6cccnc6c54)c3c3ncccc3c2[nH]1 0.000

#8 C(=C\c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2](<-[n]3cccc5ccc6cccnc6c53)<-[n]1c42)/c1c... 0.000

#9 C(=C\c1ccco1)/c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#10 C1=C/c2oc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4[nH]c/1nc4c1cccnc1c32 0.000

#11 C(=C\c1ccco1)/c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]4c3c2[nH]1)<-[n]1cccc2ccc3ccc... 0.000

#12 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12)/c1c... 0.000

#13 C(=C\c1ccco1)/c1nc2c3ccc[n](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]->45)c3c3ncccc3c... 0.000

#14 C(=C\c1ccco1)/c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#15 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#16 C(=C\c1ccco1)/c1nc2c3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)c3... 0.000

#17 C1=C/c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc/1[nH]c6c5[cH]->34)co2 0.000

#18 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#19 C(=C\c1ccco1)/c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]4c3... 0.000

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

#21 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c/1nc6c54)<-[cH]23 0.000

#22 C1=C/c2occ[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c/1nc5c4[cH]->23 0.000

#23 C(=C\c1ccco1)/c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)c5)<-[cH]4... 0.000

#24 C(=C\c1occ[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12)/c1nc2c3cccnc3c3ncccc3c2... 0.000

#25 [Ru+2]<-[cH]1coc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

#26 C(=C\c1c[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)co1)/c1nc2c3cccnc3c3ncccc3... 0.000

#27 C(=C\c1ccco1)/c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<... 0.000

#28 C(=C\c1oc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]12)/c1nc2c3cccnc3c3ncccc3... 0.000

#29 C(=C\c1ccco1)/c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4... 0.000

#30 C(=C\c1oc[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12)/c1nc2c3cccnc3c3nccc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 9}