Compare #552 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 3}

#2 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)c2[nH]1)/c1cccc... 0.075

#3 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34)/c1ccccc1 0.020

#4 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)<-[n]6cccc(c6c34)c2[n]->51... 0.005

#5 C(=C\c1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34)/c1cc... 0.000

#6 C1=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[cH]3cccc/1[cH]->23 0.000

#7 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#8 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#9 C(=C\c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13)/c1ccccc1 0.000

#10 C1=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[cH]3ccc/1c[cH]->23 0.000

#11 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#12 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]->12)/c1cc... 0.000

#13 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2](<-[n]1ccccc1-c1ccccn1)<-[n]1ccccc1-c... 0.000

#14 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#15 C1=C/c2cccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc/1[nH]c5c4[cH]->23 0.000

#16 C1=C/c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6nc/1[nH]c6c54)<-[cH]23 0.000

#17 C(=C\c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14)/c1ccccc1 0.000

#18 C1=C/c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c/1nc6c54)<-[cH]23 0.000

#19 C1=C/c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5ccc/1c[cH]->45)c23 0.000

#20 C1=C/c2ccc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc/1[nH]c4c1cccnc15)<-[cH]23 0.000

#21 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc(/C=C/c4ccccc4)[nH]c3c21 0.000

#22 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1ccc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]... 0.000

#23 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1cc[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-... 0.000

#24 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

#25 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1ccc[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]... 0.000

#26 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

#27 C(=C\c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c12)/c... 0.000

#28 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1cc[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[c... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 9}