Compare #382 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 c1coc([CH]2[CH]3c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]23)c1 0.106

#3 C(=C\c1ccco1)/c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)c2[nH]... 0.082

#4 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6cccc[n]->56)<-[n]1c2c1cccnc1c34)/... 0.017

#5 C(=C\c1ccco1)/c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]34(<-[n]5ccccc5-c5cccc[n]->35)<-[n... 0.011

#6 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.004

#7 C(=C\c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]3(<-[n]5ccccc5-c5ccccn5)(<-[n]5ccccc5-c5... 0.001

#8 C(=C\c1ccco1)/c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)<-[n]4cccc... 0.001

#9 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]<-[n]1ccccc1-c1ccccn1)/c1ccco1 0.001

#10 C(=C\c1ccco1)/c1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5... 0.000

#11 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)(<-[n]5ccccc5-c5ccccn5)<-[n... 0.000

#12 C(=C\c1ccco1)/c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34 0.000

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

#14 C(=C\c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2](<-[n]3ccccc3-c3ccccn3)<-[n]1c42)/c1ccco... 0.000

#15 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]1c2c1cccnc1c34)/c1ccco... 0.000

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

#17 C(=C\c1ccco1)/c1nc2c3ccc[n](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45)c3c3ncccc3c2... 0.000

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

#19 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#20 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

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

#22 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

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

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

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

#26 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#27 C(=C\c1ccco1)/c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[cH]4c3c... 0.000

#28 C(=C\c1ccco1)/c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[cH]4c3c2[... 0.000

#29 C(=C\c1ccco1)/c1nc2c3c[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45)cnc3c3ncccc3c... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 9}